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Database: PDB
Entry: 4BCQ
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HEADER    TRANSFERASE/CELL CYCLE                  02-OCT-12   4BCQ              
TITLE     STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2-AMINO-4-           
TITLE    2 HETEROARYL-PYRIMIDINE INHIBITOR                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYCLIN-DEPENDENT KINASE 2;                                 
COMPND   3 CHAIN: A, C;                                                         
COMPND   4 SYNONYM: 2.7.11.22, CELL DIVISION PROTEIN KINASE 2, P33 PROTEIN      
COMPND   5  KINASE;                                                             
COMPND   6 EC: 2.7.11.22;                                                       
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: CYCLIN-A2;                                                 
COMPND  10 CHAIN: B;                                                            
COMPND  11 FRAGMENT: RESIDUES 169-429;                                          
COMPND  12 SYNONYM: CYCLIN-A;                                                   
COMPND  13 ENGINEERED: YES;                                                     
COMPND  14 MOL_ID: 3;                                                           
COMPND  15 MOLECULE: CYCLIN-A2;                                                 
COMPND  16 CHAIN: D;                                                            
COMPND  17 FRAGMENT: RESIDUES 169-429;                                          
COMPND  18 SYNONYM: CYCLIN-A;                                                   
COMPND  19 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 MOL_ID: 2;                                                           
SOURCE   8 ORGANISM_SCIENTIFIC: BOS TAURUS;                                     
SOURCE   9 ORGANISM_COMMON: CATTLE;                                             
SOURCE  10 ORGANISM_TAXID: 9913;                                                
SOURCE  11 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  12 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  13 MOL_ID: 3;                                                           
SOURCE  14 ORGANISM_SCIENTIFIC: BOS TAURUS;                                     
SOURCE  15 ORGANISM_COMMON: CATTLE;                                             
SOURCE  16 ORGANISM_TAXID: 9913;                                                
SOURCE  17 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  18 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    TRANSFERASE-CELL CYCLE COMPLEX, CDK-CYCLIN COMPLEX, CYCLIN A,         
KEYWDS   2 CYCLIN- DEPENDENT KINASE 2, STRUCTURE-BASED DRUG DESIGN              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.J.HOLE,S.BAUMLI,S.WANG,J.A.ENDICOTT,M.E.M.NOBLE                     
REVDAT   2   27-FEB-13 4BCQ    1       JRNL                                     
REVDAT   1   09-JAN-13 4BCQ    0                                                
JRNL        AUTH   A.J.HOLE,S.BAUMLI,H.SHAO,S.SHI,C.PEPPER,P.M.FISCHER,S.WANG,  
JRNL        AUTH 2 J.A.ENDICOTT,M.E.M.NOBLE                                     
JRNL        TITL   COMPARATIVE STRUCTURAL AND FUNCTIONAL STUDIES OF             
JRNL        TITL 2 4-(THIAZOL- 5-YL)-2-(PHENYLAMINO)PYRIMIDINE-5-CARBONITRILE   
JRNL        TITL 3 CDK9 INHIBITORS SUGGEST THE BASIS FOR ISOTYPE SELECTIVITY.   
JRNL        REF    J.MED.CHEM.                   V.  56   660 2013              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   23252711                                                     
JRNL        DOI    10.1021/JM301495V                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.400                          
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 48.662                         
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.34                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.45                          
REMARK   3   NUMBER OF REFLECTIONS             : 65380                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.2171                          
REMARK   3   R VALUE            (WORKING SET) : 0.2152                          
REMARK   3   FREE R VALUE                     : 0.2518                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.1                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 3315                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 48.6723 -  6.9164    0.99     2852   143  0.1849 0.1685        
REMARK   3     2  6.9164 -  5.4922    0.95     2618   127  0.2106 0.2324        
REMARK   3     3  5.4922 -  4.7987    0.98     2636   153  0.1578 0.1927        
REMARK   3     4  4.7987 -  4.3602    0.99     2651   145  0.1504 0.2106        
REMARK   3     5  4.3602 -  4.0479    0.99     2649   138  0.1722 0.2092        
REMARK   3     6  4.0479 -  3.8093    0.99     2647   148  0.1844 0.2295        
REMARK   3     7  3.8093 -  3.6186    1.00     2604   182  0.2006 0.2434        
REMARK   3     8  3.6186 -  3.4611    0.99     2622   163  0.2144 0.2518        
REMARK   3     9  3.4611 -  3.3279    1.00     2638   132  0.2294 0.2617        
REMARK   3    10  3.3279 -  3.2131    0.99     2611   129  0.2513 0.2966        
REMARK   3    11  3.2131 -  3.1127    1.00     2658   144  0.2539 0.3312        
REMARK   3    12  3.1127 -  3.0237    1.00     2660   125  0.2670 0.2936        
REMARK   3    13  3.0237 -  2.9441    1.00     2600   142  0.2629 0.3058        
REMARK   3    14  2.9441 -  2.8723    0.99     2623   128  0.2594 0.3246        
REMARK   3    15  2.8723 -  2.8070    0.99     2612   144  0.2620 0.2857        
REMARK   3    16  2.8070 -  2.7473    0.99     2618   130  0.2594 0.2700        
REMARK   3    17  2.7473 -  2.6923    0.98     2548   142  0.2551 0.3338        
REMARK   3    18  2.6923 -  2.6415    0.98     2593   127  0.2698 0.3131        
REMARK   3    19  2.6415 -  2.5943    0.96     2502   138  0.2664 0.3016        
REMARK   3    20  2.5943 -  2.5504    0.95     2476   133  0.2781 0.3463        
REMARK   3    21  2.5504 -  2.5092    0.94     2465   141  0.3027 0.3502        
REMARK   3    22  2.5092 -  2.4706    0.93     2443   130  0.2972 0.3648        
REMARK   3    23  2.4706 -  2.4343    0.91     2363   117  0.3264 0.4227        
REMARK   3    24  2.4343 -  2.4000    0.90     2376   114  0.3205 0.3748        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.30                                          
REMARK   3   SHRINKAGE RADIUS   : 1.11                                          
REMARK   3   K_SOL              : 0.343                                         
REMARK   3   B_SOL              : 71.996                                        
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.42             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.51            
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 43.82                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 3.3092                                               
REMARK   3    B22 (A**2) : -0.4663                                              
REMARK   3    B33 (A**2) : -2.8428                                              
REMARK   3    B12 (A**2) : 0.0000                                               
REMARK   3    B13 (A**2) : 0.0000                                               
REMARK   3    B23 (A**2) : 0.0000                                               
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.004           9173                                  
REMARK   3   ANGLE     :  0.800          12461                                  
REMARK   3   CHIRALITY :  0.056           1400                                  
REMARK   3   PLANARITY :  0.004           1562                                  
REMARK   3   DIHEDRAL  : 14.024           3432                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 8                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN A AND (RESSEQ -1:85)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  11.1792  14.4087  25.8682              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2239 T22:   0.2994                                     
REMARK   3      T33:   0.2334 T12:  -0.0286                                     
REMARK   3      T13:   0.0352 T23:  -0.0071                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7498 L22:   1.4246                                     
REMARK   3      L33:   2.4454 L12:  -0.1182                                     
REMARK   3      L13:   0.2174 L23:   0.7039                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0201 S12:  -0.1520 S13:  -0.1372                       
REMARK   3      S21:   0.2782 S22:  -0.2764 S23:   0.1107                       
REMARK   3      S31:   0.1612 S32:  -0.4603 S33:   0.1953                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN A AND (RESSEQ 86:298)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   4.5688  32.6173   4.0362              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0725 T22:   0.1865                                     
REMARK   3      T33:   0.1654 T12:   0.0023                                     
REMARK   3      T13:   0.0150 T23:  -0.0040                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1681 L22:   0.2998                                     
REMARK   3      L33:   0.5832 L12:  -0.2567                                     
REMARK   3      L13:   0.5174 L23:  -0.2246                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0296 S12:   0.0750 S13:   0.1202                       
REMARK   3      S21:   0.0474 S22:  -0.0336 S23:  -0.0796                       
REMARK   3      S31:  -0.0310 S32:  -0.0359 S33:  -0.0024                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN B                                                
REMARK   3    ORIGIN FOR THE GROUP (A):  22.1896  -0.2730  -2.8565              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1692 T22:   0.1642                                     
REMARK   3      T33:   0.1541 T12:   0.0064                                     
REMARK   3      T13:  -0.0021 T23:  -0.0299                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7411 L22:   1.3787                                     
REMARK   3      L33:   1.2259 L12:   0.4748                                     
REMARK   3      L13:  -0.2809 L23:  -0.1437                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0475 S12:   0.0878 S13:  -0.0203                       
REMARK   3      S21:  -0.0823 S22:   0.0175 S23:  -0.0675                       
REMARK   3      S31:   0.2504 S32:  -0.0616 S33:   0.0203                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN C AND (RESSEQ -1:85)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  29.7982  -8.1587  32.9706              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3785 T22:   0.3232                                     
REMARK   3      T33:   0.1792 T12:   0.0343                                     
REMARK   3      T13:  -0.0456 T23:   0.0811                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3046 L22:   0.9903                                     
REMARK   3      L33:   0.6995 L12:   0.0724                                     
REMARK   3      L13:   0.2258 L23:   0.7227                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1251 S12:  -0.1441 S13:  -0.0173                       
REMARK   3      S21:   0.2521 S22:  -0.1019 S23:  -0.0017                       
REMARK   3      S31:   0.2513 S32:  -0.1447 S33:  -0.0076                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN C AND (RESSEQ 86:298)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  57.6830 -14.4279  36.0092              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3193 T22:   0.4443                                     
REMARK   3      T33:   0.4072 T12:   0.0814                                     
REMARK   3      T13:  -0.0208 T23:   0.1938                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8442 L22:   1.6680                                     
REMARK   3      L33:   0.7944 L12:  -0.0571                                     
REMARK   3      L13:   0.7046 L23:  -0.7743                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1656 S12:   0.0402 S13:  -0.0060                       
REMARK   3      S21:  -0.1758 S22:  -0.3547 S23:  -0.8116                       
REMARK   3      S31:   0.0854 S32:   0.3419 S33:   0.1068                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN D                                                
REMARK   3    ORIGIN FOR THE GROUP (A):  46.0434  21.8289  36.0408              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3439 T22:   0.3210                                     
REMARK   3      T33:   0.2488 T12:  -0.1707                                     
REMARK   3      T13:  -0.0820 T23:   0.0941                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3383 L22:   1.7892                                     
REMARK   3      L33:   1.1323 L12:  -0.3883                                     
REMARK   3      L13:  -0.1339 L23:  -0.2424                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0081 S12:  -0.1692 S13:   0.3264                       
REMARK   3      S21:   0.0450 S22:  -0.2217 S23:  -0.4348                       
REMARK   3      S31:  -0.1693 S32:   0.3691 S33:   0.0525                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN A AND (RESSEQ 1296)                              
REMARK   3    ORIGIN FOR THE GROUP (A):   5.0449  23.7700  24.1580              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6527 T22:   0.8498                                     
REMARK   3      T33:   0.6654 T12:  -0.1720                                     
REMARK   3      T13:  -0.1761 T23:   0.1373                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0053 L22:   0.0244                                     
REMARK   3      L33:   0.0025 L12:  -0.0111                                     
REMARK   3      L13:   0.0035 L23:  -0.0075                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0941 S12:   0.1769 S13:  -0.0146                       
REMARK   3      S21:  -0.0619 S22:  -0.2007 S23:   0.2351                       
REMARK   3      S31:  -0.0645 S32:  -0.1703 S33:  -0.0031                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN C AND (RESSEQ 1295)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  35.0428 -18.5757  32.6644              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.8739 T22:   0.9637                                     
REMARK   3      T33:   0.7815 T12:   0.4487                                     
REMARK   3      T13:  -0.1997 T23:   0.0396                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1351 L22:   1.1535                                     
REMARK   3      L33:   0.4403 L12:  -0.1497                                     
REMARK   3      L13:  -0.0417 L23:  -0.3634                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1911 S12:  -0.1403 S13:  -0.1976                       
REMARK   3      S21:   0.2500 S22:  -0.0458 S23:   0.0000                       
REMARK   3      S31:   0.0698 S32:   0.1137 S33:  -0.0565                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4BCQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 30-SEP-12.                  
REMARK 100 THE PDBE ID CODE IS EBI-54257.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I04                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.98                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 65528                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.19                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 52.26                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NAN                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.9                               
REMARK 200  DATA REDUNDANCY                : 3.20                               
REMARK 200  R MERGE                    (I) : 0.13                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 4.27                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.53                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 93.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.91                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.46                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.65                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 63                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.4                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: COCRYSTALS WERE GROWN IN                 
REMARK 280  1-1.25M AMMONIUM SULFATE, 0.5-0.9M KCL, 100MM HEPES, PH             
REMARK 280  7.0, 5MM DTT AND IN THE PRESENCE OF COMPOUND.                       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       38.54000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       77.76000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       70.58000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       77.76000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       38.54000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       70.58000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 3060 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 25590 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.4 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 3050 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 25830 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -10.3 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLU A    12                                                      
REMARK 465     GLY A    13                                                      
REMARK 465     THR A    14                                                      
REMARK 465     TYR A    15                                                      
REMARK 465     GLY A    16                                                      
REMARK 465     LEU A   296                                                      
REMARK 465     ARG A   297                                                      
REMARK 465     LEU A   298                                                      
REMARK 465     SER B   171                                                      
REMARK 465     VAL B   172                                                      
REMARK 465     ASN B   173                                                      
REMARK 465     GLU B   174                                                      
REMARK 465     VAL B   175                                                      
REMARK 465     PRO C    -2                                                      
REMARK 465     GLY C    -1                                                      
REMARK 465     GLY C    13                                                      
REMARK 465     THR C    14                                                      
REMARK 465     HIS C   295                                                      
REMARK 465     LEU C   296                                                      
REMARK 465     ARG C   297                                                      
REMARK 465     LEU C   298                                                      
REMARK 465     SER D   171                                                      
REMARK 465     VAL D   172                                                      
REMARK 465     ASN D   173                                                      
REMARK 465     GLU D   174                                                      
REMARK 465     VAL D   175                                                      
REMARK 465     GLN D   323                                                      
REMARK 465     PRO D   324                                                      
REMARK 465     VAL D   432                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ALA B 357    CB                                                  
REMARK 470     ALA D 357    CB                                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A  2116     O    HOH A  2117              2.04            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    THR A  72     -146.02   -127.22                                   
REMARK 500    SER A  94       51.85    -92.72                                   
REMARK 500    ASP A 127       44.65   -153.09                                   
REMARK 500    ASN A 136     -168.37   -115.64                                   
REMARK 500    ASP A 145       84.99     62.82                                   
REMARK 500    TYR A 159     -169.26   -112.44                                   
REMARK 500    GLU A 162       72.71     55.62                                   
REMARK 500    VAL A 164      133.29     69.33                                   
REMARK 500    SER A 181     -146.62   -143.04                                   
REMARK 500    THR A 290     -155.21   -128.90                                   
REMARK 500    TRP B 372      107.65    -42.54                                   
REMARK 500    THR C  41      -82.15   -130.82                                   
REMARK 500    ASP C 127       43.66   -158.28                                   
REMARK 500    ASN C 136     -169.22   -117.17                                   
REMARK 500    ASP C 145       86.27     59.21                                   
REMARK 500    ARG C 157     -167.96   -116.40                                   
REMARK 500    TYR C 159     -163.58   -108.98                                   
REMARK 500    VAL C 164      129.95     69.58                                   
REMARK 500    SER C 181     -143.32   -152.70                                   
REMARK 500    ASP C 223     -169.77   -127.49                                   
REMARK 500    ASP C 256     -151.04    -93.59                                   
REMARK 500    THR C 290     -167.16   -128.08                                   
REMARK 500    HIS D 321       39.19    -96.46                                   
REMARK 500    TRP D 372      106.03    -47.57                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TJF A1296                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TJF C1295                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1AQ1   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE                  
REMARK 900  INHIBITOR STAUROSPORINE                                             
REMARK 900 RELATED ID: 1B38   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1B39   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED ON THR               
REMARK 900  160                                                                 
REMARK 900 RELATED ID: 1BUH   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 KINASE COMPLEX                  
REMARK 900  WITHCELL CYCLE-REGULATORY PROTEIN CKSHS1                            
REMARK 900 RELATED ID: 1CKP   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE                  
REMARK 900  INHIBITOR PURVALANOL B                                              
REMARK 900 RELATED ID: 1DI8   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN                
REMARK 900  COMPLEX WITH 4-[3- HYDROXYANILINO]-6,7-                             
REMARK 900  DIMETHOXYQUINAZOLINE                                                
REMARK 900 RELATED ID: 1DM2   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED WITH THE                  
REMARK 900  INHIBITOR HYMENIALDISINE                                            
REMARK 900 RELATED ID: 1E1V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE                  
REMARK 900  INHIBITOR NU2058                                                    
REMARK 900 RELATED ID: 1E1X   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE                  
REMARK 900  INHIBITOR NU6027                                                    
REMARK 900 RELATED ID: 1E9H   RELATED DB: PDB                                   
REMARK 900  THR 160 PHOSPHORYLATED CDK2 - HUMAN CYCLIN A3 COMPLEX               
REMARK 900  WITH THE INHIBITOR INDIRUBIN-5-SULPHONATE BOUND                     
REMARK 900 RELATED ID: 1F5Q   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF MURINE GAMMA HERPESVIRUS CYCLIN                
REMARK 900  COMPLEXED TO HUMAN CYCLIN DEPENDANT KINASE 2                        
REMARK 900 RELATED ID: 1FIN   RELATED DB: PDB                                   
REMARK 900  CYCLIN A - CYCLIN-DEPENDENT KINASE 2 COMPLEX                        
REMARK 900 RELATED ID: 1FQ1   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF KINASE ASSOCIATED PHOSPHATASE (KAP)            
REMARK 900  INCOMPLEX WITH PHOSPHO-CDK2                                         
REMARK 900 RELATED ID: 1FVT   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2)                   
REMARK 900  INCOMPLEX WITH AN OXINDOLE INHIBITOR                                
REMARK 900 RELATED ID: 1FVV   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN                   
REMARK 900  OXINDOLEINHIBITOR                                                   
REMARK 900 RELATED ID: 1G5S   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT KINASE 2 (              
REMARK 900  CDK2)IN COMPLEX WITH THE INHIBITOR H717                             
REMARK 900 RELATED ID: 1GIH   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE                  
REMARK 900  CDK4INHIBITOR                                                       
REMARK 900 RELATED ID: 1GII   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE                  
REMARK 900  CDK4INHIBITOR                                                       
REMARK 900 RELATED ID: 1GIJ   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE                  
REMARK 900  CDK4INHIBITOR                                                       
REMARK 900 RELATED ID: 1GY3   RELATED DB: PDB                                   
REMARK 900  PCDK2/CYCLIN A IN COMPLEX WITH MGADP, NITRATE AND                   
REMARK 900  PEPTIDE SUBSTRATE                                                   
REMARK 900 RELATED ID: 1GZ8   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE                  
REMARK 900  INHIBITOR 2-AMINO-6-(3'-METHYL-2'-OXO)BUTOXYPURINE                  
REMARK 900 RELATED ID: 1H00   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6-BIS                       
REMARK 900  ANILINO PYRIMIDINE CDK4 INHIBITOR                                   
REMARK 900 RELATED ID: 1H01   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4-BIS                       
REMARK 900  ANILINO PYRIMIDINE CDK4 INHIBITOR                                   
REMARK 900 RELATED ID: 1H07   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6-BIS                       
REMARK 900  ANILINO PYRIMIDINE CDK4 INHIBITOR                                   
REMARK 900 RELATED ID: 1H08   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4-BIS                       
REMARK 900  ANILINO PYRIMIDINE CDK4 INHIBITOR                                   
REMARK 900 RELATED ID: 1H0V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX                  
REMARK 900  WITH THE INHIBITOR 2-AMINO-6-[(R)-PYRROLIDINO-5'-YL                 
REMARK 900  ]METHOXYPURINE                                                      
REMARK 900 RELATED ID: 1H0W   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX                  
REMARK 900  WITH THE INHIBITOR 2-AMINO-6-[CYCLOHEX-3-ENYL]                      
REMARK 900  METHOXYPURINE                                                       
REMARK 900 RELATED ID: 1H1P   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A                     
REMARK 900  COMPLEXED WITH THE INHIBITOR NU2058                                 
REMARK 900 RELATED ID: 1H1Q   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A                     
REMARK 900  COMPLEXED WITH THE INHIBITOR NU6094                                 
REMARK 900 RELATED ID: 1H1R   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A                     
REMARK 900  COMPLEXED WITH THE INHIBITOR NU6086                                 
REMARK 900 RELATED ID: 1H1S   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A                     
REMARK 900  COMPLEXED WITH THE INHIBITOR NU6102                                 
REMARK 900 RELATED ID: 1H24   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH A 9 RESIDUE RECRUITMENT                
REMARK 900  PEPTIDE FROM E2F                                                    
REMARK 900 RELATED ID: 1H25   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE RECRUITMENT              
REMARK 900   PEPTIDE FROM E2F                                                   
REMARK 900 RELATED ID: 1H26   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE RECRUITMENT              
REMARK 900   PEPTIDE FROM P53                                                   
REMARK 900 RELATED ID: 1H27   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE RECRUITMENT              
REMARK 900   PEPTIDE FROM P27                                                   
REMARK 900 RELATED ID: 1H28   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE RECRUITMENT              
REMARK 900   PEPTIDE FROM P107                                                  
REMARK 900 RELATED ID: 1HCK   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1HCL   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1JST   RELATED DB: PDB                                   
REMARK 900  PHOSPHORYLATED CYCLIN-DEPENDENT KINASE-2 BOUND TO CYCLIN            
REMARK 900   A                                                                  
REMARK 900 RELATED ID: 1JSU   RELATED DB: PDB                                   
REMARK 900  P27(KIP1)/CYCLIN A/CDK2 COMPLEX                                     
REMARK 900 RELATED ID: 1JSV   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2)                   
REMARK 900  INCOMPLEX WITH 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]                     
REMARK 900  BENZENESULFONAMIDE                                                  
REMARK 900 RELATED ID: 1JVP   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 (UNPHOSPHORYLATED)                  
REMARK 900  INCOMPLEX WITH PKF049-365                                           
REMARK 900 RELATED ID: 1KE5   RELATED DB: PDB                                   
REMARK 900  CDK2 COMPLEXED WITH N-METHYL-4-{[(2-OXO-1,2-                        
REMARK 900  DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}                            
REMARK 900  BENZENESULFONAMIDE                                                  
REMARK 900 RELATED ID: 1KE6   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH N-                  
REMARK 900  METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO                    
REMARK 900  [5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}                            
REMARK 900  METHANESULFONAMIDE                                                  
REMARK 900 RELATED ID: 1KE7   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2              
REMARK 900  ,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]                     
REMARK 900  METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-                      
REMARK 900  INDOL-2-ONE                                                         
REMARK 900 RELATED ID: 1KE8   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 4-{[(2              
REMARK 900  -OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-                  
REMARK 900  N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE                              
REMARK 900 RELATED ID: 1KE9   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[4               
REMARK 900  -({[AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2           
REMARK 900  -OXO-2,3-DIHYDRO-1H-INDOLE                                          
REMARK 900 RELATED ID: 1OGU   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A                     
REMARK 900  COMPLEXED WITH A 2-ARYLAMINO-4-CYCLOHEXYLMETHYL-5-                  
REMARK 900  NITROSO-6-AMINOPYRIMIDINE INHIBITOR                                 
REMARK 900 RELATED ID: 1OI9   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A                     
REMARK 900  COMPLEXED WITH A 6-CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE             
REMARK 900   INHIBITOR                                                          
REMARK 900 RELATED ID: 1OIQ   RELATED DB: PDB                                   
REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS OF CYCLIN            
REMARK 900  -DEPENDENT KINASE INHIBITORS IDENTIFIED THROUGH STRUCTURE-          
REMARK 900  BASED HYBRIDISATION                                                 
REMARK 900 RELATED ID: 1OIR   RELATED DB: PDB                                   
REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS OF CYCLIN            
REMARK 900  -DEPENDENT KINASE INHIBITORS IDENTIFIED THROUGH STRUCTURE-          
REMARK 900  BASED HYBRIDISATION                                                 
REMARK 900 RELATED ID: 1OIT   RELATED DB: PDB                                   
REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS OF CYCLIN            
REMARK 900  -DEPENDENT KINASE INHIBITORS IDENTIFIED THROUGH STRUCTURE-          
REMARK 900  BASED HYBRIDISATION                                                 
REMARK 900 RELATED ID: 1OIU   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A                     
REMARK 900  COMPLEXED WITH A 6-CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE             
REMARK 900   INHIBITOR                                                          
REMARK 900 RELATED ID: 1OIY   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A                     
REMARK 900  COMPLEXED WITH A 6-CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE             
REMARK 900   INHIBITOR                                                          
REMARK 900 RELATED ID: 1OKV   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-ARG-LEU-ILE                 
REMARK 900  -PHE-NH2                                                            
REMARK 900 RELATED ID: 1OKW   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR AC-ARG-ARG-LEU-ASN                
REMARK 900  -(M-CL-PHE)-NH2                                                     
REMARK 900 RELATED ID: 1OL1   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-CIT-CIT-LEU-ILE                 
REMARK 900  -(P-F-PHE)-NH2                                                      
REMARK 900 RELATED ID: 1OL2   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-ARG-LEU-ASN                 
REMARK 900  -(P-F-PHE)-NH2                                                      
REMARK 900 RELATED ID: 1P2A   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN DEPENDENT KINASE 2 (CKD2) WITH              
REMARK 900   ATRISUBSTITUTED NAPHTHOSTYRIL INHIBITOR                            
REMARK 900 RELATED ID: 1P5E   RELATED DB: PDB                                   
REMARK 900  THE STRUCURE OF PHOSPHO-CDK2/CYCLIN A IN COMPLEX                    
REMARK 900  WITH THEINHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE (TBS)             
REMARK 900 RELATED ID: 1PF8   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE                  
REMARK 900  2COMPLEXED WITH A NUCLEOSIDE INHIBITOR                              
REMARK 900 RELATED ID: 1PKD   RELATED DB: PDB                                   
REMARK 900  THE CRYSTAL STRUCTURE OF UCN-01 IN COMPLEX WITH                     
REMARK 900  PHOSPHO-CDK2/CYCLIN A                                               
REMARK 900 RELATED ID: 1PW2   RELATED DB: PDB                                   
REMARK 900  APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2                    
REMARK 900 RELATED ID: 1PXI   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH                      
REMARK 900  THEINHIBITOR 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN               
REMARK 900  -2-YLAMINE                                                          
REMARK 900 RELATED ID: 1PXJ   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH                      
REMARK 900  THEINHIBITOR 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-               
REMARK 900  2-YLAMINE                                                           
REMARK 900 RELATED ID: 1PXK   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH                      
REMARK 900  THEINHIBITOR N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)                       
REMARK 900  PYRIMIDIN-2-YL]-N'-HYDROXYIMINOFORMAMIDE                            
REMARK 900 RELATED ID: 1PXL   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH                      
REMARK 900  THEINHIBITOR [4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN               
REMARK 900  -2-YL]-(4-TRIFLUOROMETHYL-PHENYL)-AMINE                             
REMARK 900 RELATED ID: 1PXM   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH                      
REMARK 900  THEINHIBITOR 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-                      
REMARK 900  PYRIMIDIN-2-YLAMINO]-PHENOL                                         
REMARK 900 RELATED ID: 1PXN   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH                      
REMARK 900  THEINHIBITOR 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-                
REMARK 900  YL)-PYRIMIDIN-2-YLAMINO]-PHENOL                                     
REMARK 900 RELATED ID: 1PXO   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH                      
REMARK 900  THEINHIBITOR [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-                    
REMARK 900  PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE                              
REMARK 900 RELATED ID: 1PXP   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH                      
REMARK 900  THEINHIBITOR N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-                      
REMARK 900  PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE                  
REMARK 900 RELATED ID: 1PYE   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF CDK2 WITH INHIBITOR                            
REMARK 900 RELATED ID: 1QMZ   RELATED DB: PDB                                   
REMARK 900  PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE PEPTIDE COMPLEX             
REMARK 900 RELATED ID: 1R78   RELATED DB: PDB                                   
REMARK 900  CDK2 COMPLEX WITH A 4-ALKYNYL OXINDOLE INHIBITOR                    
REMARK 900 RELATED ID: 1URC   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-ARG-LEU-ASN                 
REMARK 900  -(P-F-PHE)-NH2                                                      
REMARK 900 RELATED ID: 1URW   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-B]PYRIDAZINE                    
REMARK 900 RELATED ID: 1V1K   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6-BIS                       
REMARK 900  ANILINO PYRIMIDINE CDK4 INHIBITOR                                   
REMARK 900 RELATED ID: 1VIN   RELATED DB: PDB                                   
REMARK 900  BOVINE CYCLIN A3                                                    
REMARK 900 RELATED ID: 1VYW   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2/CYCLIN A WITH PNU-292137                          
REMARK 900 RELATED ID: 1VYZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-181227                         
REMARK 900 RELATED ID: 1W0X   RELATED DB: PDB                                   
REMARK 900  CRYSTALS STRUCTURE OF HUMAN CDK2 IN COMPLEX WITH THE                
REMARK 900  INHIBITOR OLOMOUCINE.                                               
REMARK 900 RELATED ID: 1W8C   RELATED DB: PDB                                   
REMARK 900  CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-8-ISOPROPYL             
REMARK 900  -9H-PURIN-2-YLAMINE AND MONOMERIC CDK2                              
REMARK 900 RELATED ID: 1W98   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURAL BASIS OF CDK2 ACTIVATION BY CYCLIN E                 
REMARK 900 RELATED ID: 1WCC   RELATED DB: PDB                                   
REMARK 900  SCREENING FOR FRAGMENT BINDING BY X-RAY CRYSTALLOGRAPHY             
REMARK 900 RELATED ID: 1Y8Y   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A                    
REMARK 900  PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR                                 
REMARK 900 RELATED ID: 1Y91   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A                    
REMARK 900  PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR                                 
REMARK 900 RELATED ID: 1YKR   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF CDK2 WITH AN AMINOIMIDAZO                      
REMARK 900  PYRIDINEINHIBITOR                                                   
REMARK 900 RELATED ID: 2A0C   RELATED DB: PDB                                   
REMARK 900  HUMAN CDK2 IN COMPLEX WITH OLOMOUCINE II, A NOVEL 2                 
REMARK 900  ,6,9-TRISUBSTITUTED PURINE CYCLIN-DEPENDENT KINASE                  
REMARK 900  INHIBITOR                                                           
REMARK 900 RELATED ID: 2A4L   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 IN COMPLEX WITH                     
REMARK 900  ROSCOVITINE                                                         
REMARK 900 RELATED ID: 2B52   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH               
REMARK 900  DPH-042562                                                          
REMARK 900 RELATED ID: 2B53   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH               
REMARK 900  DIN-234325                                                          
REMARK 900 RELATED ID: 2B54   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CKD2)COMPLEXED WITH                
REMARK 900  DIN-232305                                                          
REMARK 900 RELATED ID: 2B55   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) COMPLEXED                    
REMARK 900  WITHINDENOPYRAXOLE DIN-101312                                       
REMARK 900 RELATED ID: 2BHE   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX                  
REMARK 900  WITH THE INHIBITOR 5-BROMO-INDIRUBINE                               
REMARK 900 RELATED ID: 2BHH   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX                  
REMARK 900  WITH THE INHIBITOR 4-HYDROXYPIPERINDINESULFONYL-INDIRUBINE          
REMARK 900 RELATED ID: 2BKZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611                          
REMARK 900 RELATED ID: 2BPM   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529                          
REMARK 900 RELATED ID: 2BTR   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873                         
REMARK 900 RELATED ID: 2BTS   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032                         
REMARK 900 RELATED ID: 2C4G   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514                          
REMARK 900 RELATED ID: 2C5N   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND                    
REMARK 900  INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN                     
REMARK 900 RELATED ID: 2C5O   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND                    
REMARK 900  INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN                     
REMARK 900 RELATED ID: 2C5V   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND                    
REMARK 900  INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN                     
REMARK 900 RELATED ID: 2C5X   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND                    
REMARK 900  INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN                     
REMARK 900 RELATED ID: 2C5Y   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND                    
REMARK 900  INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN                     
REMARK 900 RELATED ID: 2C68   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE              
REMARK 900   TRIAZOLOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 2C69   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE              
REMARK 900   TRIAZOLOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 2C6I   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE              
REMARK 900   TRIAZOLOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 2C6K   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE              
REMARK 900   TRIAZOLOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 2C6L   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE              
REMARK 900   TRIAZOLOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 2C6M   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE              
REMARK 900   TRIAZOLOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 2C6O   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE              
REMARK 900   TRIAZOLOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 2C6T   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE              
REMARK 900   TRIAZOLOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 2CCH   RELATED DB: PDB                                   
REMARK 900  THE CRYSTAL STRUCTURE OF CDK2 CYCLIN A IN COMPLEX                   
REMARK 900  WITH A SUBSTRATE PEPTIDE DERIVED FROM CDC MODIFIED                  
REMARK 900  WITH A GAMMA-LINKED ATP ANALOGUE                                    
REMARK 900 RELATED ID: 2CCI   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF PHOSPHO-CDK2 CYCLIN A IN COMPLEX               
REMARK 900   WITH A PEPTIDE CONTAINING BOTH THE SUBSTRATE AND                   
REMARK 900  RECRUITMENT SITES OF CDC6                                           
REMARK 900 RELATED ID: 2CJM   RELATED DB: PDB                                   
REMARK 900  MECHANISM OF CDK INHIBITION BY ACTIVE SITE                          
REMARK 900  PHOSPHORYLATION: CDK2 Y15P T160P IN COMPLEX WITH CYCLIN             
REMARK 900   A STRUCTURE                                                        
REMARK 900 RELATED ID: 2CLX   RELATED DB: PDB                                   
REMARK 900  4-ARYLAZO-3,5-DIAMINO-1H-PYRAZOLE CDK INHIBITORS:                   
REMARK 900  SAR STUDY, CRYSTAL STRUCTURE IN COMPLEX WITH CDK2,                  
REMARK 900  SELECTIVITY, AND CELLULAR EFFECTS                                   
REMARK 900 RELATED ID: 2EXM   RELATED DB: PDB                                   
REMARK 900  HUMAN CDK2 IN COMPLEX WITH ISOPENTENYLADENINE                       
REMARK 900 RELATED ID: 2G9X   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF THR 160 PHOSPHORYLATED CDK2/CYCLIN A                   
REMARK 900  INCOMPLEX WITH THE INHIBITOR NU6271                                 
REMARK 900 RELATED ID: 2IW6   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A                     
REMARK 900  COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2IW8   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A F82H-               
REMARK 900  L83V-H84D MUTANT WITH AN O6-CYCLOHEXYLMETHYLGUANINE                 
REMARK 900  INHIBITOR                                                           
REMARK 900 RELATED ID: 2IW9   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A                     
REMARK 900  COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2J9M   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF CDK2 IN COMPLEX WITH MACROCYCLIC               
REMARK 900  AMINOPYRIMIDINE                                                     
REMARK 900 RELATED ID: 2JGZ   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF PHOSPHO-CDK2 IN COMPLEX WITH                   
REMARK 900  CYCLIN B                                                            
REMARK 900 RELATED ID: 2UUE   RELATED DB: PDB                                   
REMARK 900  REPLACE: A STRATEGY FOR ITERATIVE DESIGN OF CYCLIN                  
REMARK 900  BINDING GROOVE INHIBITORS                                           
REMARK 900 RELATED ID: 2UZB   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A                    
REMARK 900  THIAZOLIDINONE INHIBITOR                                            
REMARK 900 RELATED ID: 2UZD   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A                    
REMARK 900  THIAZOLIDINONE INHIBITOR                                            
REMARK 900 RELATED ID: 2UZE   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A                    
REMARK 900  THIAZOLIDINONE INHIBITOR                                            
REMARK 900 RELATED ID: 2UZL   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A                    
REMARK 900  THIAZOLIDINONE INHIBITOR                                            
REMARK 900 RELATED ID: 2UZN   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A                    
REMARK 900  THIAZOLIDINONE INHIBITOR                                            
REMARK 900 RELATED ID: 2UZO   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A                    
REMARK 900  THIAZOLIDINONE INHIBITOR                                            
REMARK 900 RELATED ID: 2V0D   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A                    
REMARK 900  THIAZOLIDINONE INHIBITOR                                            
REMARK 900 RELATED ID: 2V22   RELATED DB: PDB                                   
REMARK 900  REPLACE: A STRATEGY FOR ITERATIVE DESIGN OF CYCLIN                  
REMARK 900  BINDING GROOVE INHIBITORS                                           
REMARK 900 RELATED ID: 2VTA   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTH   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTI   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTJ   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTL   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTM   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTN   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTO   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTP   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTQ   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTR   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTS   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTT   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VU3   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-                         
REMARK 900  DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519),           
REMARK 900  A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT            
REMARK 900  -BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG               
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VV9   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH AN IMIDAZOLE PIPERAZINE                        
REMARK 900 RELATED ID: 2W05   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH AN IMIDAZOLYL                     
REMARK 900  PYRIMIDINE, COMPOUND 5B                                             
REMARK 900 RELATED ID: 2W06   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH AN IMIDAZOLYL                     
REMARK 900  PYRIMIDINE, COMPOUND 5C                                             
REMARK 900 RELATED ID: 2W17   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH THE IMIDAZOLE PYRIMIDINE AMIDE,                
REMARK 900  COMPOUND (S)-8B                                                     
REMARK 900 RELATED ID: 2W1H   RELATED DB: PDB                                   
REMARK 900  FRAGMENT-BASED DISCOVERY OF THE PYRAZOL-4-YL UREA (                 
REMARK 900  AT9283), A MULTI-TARGETED KINASE INHIBITOR WITH POTENT              
REMARK 900  AURORA KINASE ACTIVITY                                              
REMARK 900 RELATED ID: 2WEV   RELATED DB: PDB                                   
REMARK 900  TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF                
REMARK 900  CDK2, CYCLIN A THROUGH STRUCTURE GUIDED DESIGN                      
REMARK 900 RELATED ID: 2WFY   RELATED DB: PDB                                   
REMARK 900  TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF                
REMARK 900  CDK2, CYCLIN A THROUGH STRUCTURE GUIDED DESIGN                      
REMARK 900 RELATED ID: 2WHB   RELATED DB: PDB                                   
REMARK 900  TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF                
REMARK 900  CDK2, CYCLIN A THROUGH STRUCTURE GUIDED DESIGN                      
REMARK 900 RELATED ID: 2WIH   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125                          
REMARK 900 RELATED ID: 2WIP   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH 8-ANILINO-                
REMARK 900  1-METHYL-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]                             
REMARK 900  QUINAZOLINE-3-CARBOXYLIC ACID                                       
REMARK 900 RELATED ID: 2WMA   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL AND THERMODYNAMIC CONSEQUENCES OF CYCLIZATION            
REMARK 900  OF PEPTIDE LIGANDS FOR THE RECRUITMENT SITE OF CYCLIN A             
REMARK 900 RELATED ID: 2WMB   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL AND THERMODYNAMIC CONSEQUENCES OF CYCLIZATION            
REMARK 900  OF PEPTIDE LIGANDS FOR THE RECRUITMENT SITE OF CYCLIN A             
REMARK 900 RELATED ID: 2WPA   RELATED DB: PDB                                   
REMARK 900  OPTIMISATION OF 6,6-DIMETHYL PYRROLO 3,4-C PYRAZOLES                
REMARK 900  : IDENTIFICATION OF PHA-793887, A POTENT CDK INHIBITOR              
REMARK 900   SUITABLE FOR INTRAVENOUS DOSING                                    
REMARK 900 RELATED ID: 2WXV   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH A PYRAZOLO(4,3-H                    
REMARK 900  ) QUINAZOLINE-3-CARBOXAMIDE INHIBITOR                               
REMARK 900 RELATED ID: 2X1N   RELATED DB: PDB                                   
REMARK 900  1ST PUBLICATION TRUNCATION AND OPTIMISATION OF PEPTIDE              
REMARK 900  INHIBITORS OF CDK2, CYCLIN A THROUGH STRUCTURE GUIDED               
REMARK 900  DESIGN 2ND PUBLICATION DESIGN, SYNTHESIS AND EVALUATION             
REMARK 900  OF 2-METHYL- AND 2-AMINO-N-ARYL-4,5-                                
REMARK 900  DIHYDROTHIAZOLO (4,5-H)QUINAZOLIN-8-AMINES AS RING-                 
REMARK 900  CONSTRAINED 2-ANILINO-4-(THIAZOL-5-YL)PYRIMIDINE CDK                
REMARK 900  INHIBITORS                                                          
REMARK 900 RELATED ID: 2XMY   RELATED DB: PDB                                   
REMARK 900  DISCOVERY AND CHARACTERISATION OF 2-ANILINO-4-(THIAZOL-             
REMARK 900  5-YL)PYRIMIDINE TRANSCRIPTIONAL CDK INHIBITORS AS                   
REMARK 900  ANTICANCER AGENTS                                                   
REMARK 900 RELATED ID: 2XNB   RELATED DB: PDB                                   
REMARK 900  DISCOVERY AND CHARACTERISATION OF 2-ANILINO-4-(THIAZOL-             
REMARK 900  5-YL)PYRIMIDINE TRANSCRIPTIONAL CDK INHIBITORS AS                   
REMARK 900  ANTICANCER AGENTS                                                   
REMARK 900 RELATED ID: 4ACM   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH 3-AMINO-6-(4-{[2-(DIMETHYLAMINO                
REMARK 900  )ETHYL]SULFAMOYL}-PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-                 
REMARK 900  CARBOXAMIDE                                                         
REMARK 900 RELATED ID: 4BCF   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK9 IN COMPLEX WITH CYCLIN T AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
REMARK 900 RELATED ID: 4BCG   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK9 IN COMPLEX WITH CYCLIN T AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
REMARK 900 RELATED ID: 4BCH   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK9 IN COMPLEX WITH CYCLIN T AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
REMARK 900 RELATED ID: 4BCI   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK9 IN COMPLEX WITH CYCLIN T AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
REMARK 900 RELATED ID: 4BCJ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK9 IN COMPLEX WITH CYCLIN T AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
REMARK 900 RELATED ID: 4BCK   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
REMARK 900 RELATED ID: 4BCM   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
REMARK 900 RELATED ID: 4BCN   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
REMARK 900 RELATED ID: 4BCO   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
REMARK 900 RELATED ID: 4BCP   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2                  
REMARK 900  -AMINO-4-HETEROARYL-PYRIMIDINE INHIBITOR                            
DBREF  4BCQ A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  4BCQ B  171   431  UNP    P30274   CCNA2_BOVIN    169    429             
DBREF  4BCQ C    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  4BCQ D  171   432  UNP    P30274   CCNA2_BOVIN    169    430             
SEQADV 4BCQ PRO A   -2  UNP  P24941              EXPRESSION TAG                 
SEQADV 4BCQ GLY A   -1  UNP  P24941              EXPRESSION TAG                 
SEQADV 4BCQ SER A    0  UNP  P24941              EXPRESSION TAG                 
SEQADV 4BCQ LEU B  432  UNP  P30274              EXPRESSION TAG                 
SEQADV 4BCQ THR B  303  UNP  P30274    ALA   301 CONFLICT                       
SEQADV 4BCQ VAL B  311  UNP  P30274    ILE   309 CONFLICT                       
SEQADV 4BCQ ILE B  377  UNP  P30274    VAL   375 CONFLICT                       
SEQADV 4BCQ ARG B  378  UNP  P30274    GLN   376 CONFLICT                       
SEQADV 4BCQ SER B  387  UNP  P30274    LEU   385 CONFLICT                       
SEQADV 4BCQ MET B  391  UNP  P30274    LEU   389 CONFLICT                       
SEQADV 4BCQ LYS B  400  UNP  P30274    ARG   398 CONFLICT                       
SEQADV 4BCQ PRO C   -2  UNP  P24941              EXPRESSION TAG                 
SEQADV 4BCQ GLY C   -1  UNP  P24941              EXPRESSION TAG                 
SEQADV 4BCQ SER C    0  UNP  P24941              EXPRESSION TAG                 
SEQADV 4BCQ THR D  303  UNP  P30274    ALA   301 CONFLICT                       
SEQADV 4BCQ VAL D  311  UNP  P30274    ILE   309 CONFLICT                       
SEQADV 4BCQ ILE D  377  UNP  P30274    VAL   375 CONFLICT                       
SEQADV 4BCQ ARG D  378  UNP  P30274    GLN   376 CONFLICT                       
SEQADV 4BCQ SER D  386  UNP  P30274    THR   384 CONFLICT                       
SEQADV 4BCQ MET D  390  UNP  P30274    CYS   388 CONFLICT                       
SEQADV 4BCQ LYS D  400  UNP  P30274    ARG   398 CONFLICT                       
SEQRES   1 A  301  PRO GLY SER MET GLU ASN PHE GLN LYS VAL GLU LYS ILE          
SEQRES   2 A  301  GLY GLU GLY THR TYR GLY VAL VAL TYR LYS ALA ARG ASN          
SEQRES   3 A  301  LYS LEU THR GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG          
SEQRES   4 A  301  LEU ASP THR GLU THR GLU GLY VAL PRO SER THR ALA ILE          
SEQRES   5 A  301  ARG GLU ILE SER LEU LEU LYS GLU LEU ASN HIS PRO ASN          
SEQRES   6 A  301  ILE VAL LYS LEU LEU ASP VAL ILE HIS THR GLU ASN LYS          
SEQRES   7 A  301  LEU TYR LEU VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS          
SEQRES   8 A  301  LYS PHE MET ASP ALA SER ALA LEU THR GLY ILE PRO LEU          
SEQRES   9 A  301  PRO LEU ILE LYS SER TYR LEU PHE GLN LEU LEU GLN GLY          
SEQRES  10 A  301  LEU ALA PHE CYS HIS SER HIS ARG VAL LEU HIS ARG ASP          
SEQRES  11 A  301  LEU LYS PRO GLN ASN LEU LEU ILE ASN THR GLU GLY ALA          
SEQRES  12 A  301  ILE LYS LEU ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY          
SEQRES  13 A  301  VAL PRO VAL ARG THR TYR TPO HIS GLU VAL VAL THR LEU          
SEQRES  14 A  301  TRP TYR ARG ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR          
SEQRES  15 A  301  TYR SER THR ALA VAL ASP ILE TRP SER LEU GLY CYS ILE          
SEQRES  16 A  301  PHE ALA GLU MET VAL THR ARG ARG ALA LEU PHE PRO GLY          
SEQRES  17 A  301  ASP SER GLU ILE ASP GLN LEU PHE ARG ILE PHE ARG THR          
SEQRES  18 A  301  LEU GLY THR PRO ASP GLU VAL VAL TRP PRO GLY VAL THR          
SEQRES  19 A  301  SER MET PRO ASP TYR LYS PRO SER PHE PRO LYS TRP ALA          
SEQRES  20 A  301  ARG GLN ASP PHE SER LYS VAL VAL PRO PRO LEU ASP GLU          
SEQRES  21 A  301  ASP GLY ARG SER LEU LEU SER GLN MET LEU HIS TYR ASP          
SEQRES  22 A  301  PRO ASN LYS ARG ILE SER ALA LYS ALA ALA LEU ALA HIS          
SEQRES  23 A  301  PRO PHE PHE GLN ASP VAL THR LYS PRO VAL PRO HIS LEU          
SEQRES  24 A  301  ARG LEU                                                      
SEQRES   1 B  262  SER VAL ASN GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS          
SEQRES   2 B  262  THR TYR LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS          
SEQRES   3 B  262  VAL GLY TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER          
SEQRES   4 B  262  MET ARG ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY          
SEQRES   5 B  262  GLU GLU TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA          
SEQRES   6 B  262  VAL ASN TYR ILE ASP ARG PHE LEU SER SER MET SER VAL          
SEQRES   7 B  262  LEU ARG GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET          
SEQRES   8 B  262  LEU LEU ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU          
SEQRES   9 B  262  VAL ALA GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR          
SEQRES  10 B  262  LYS LYS GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS          
SEQRES  11 B  262  VAL LEU THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN          
SEQRES  12 B  262  PHE LEU THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN          
SEQRES  13 B  262  CYS LYS VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU          
SEQRES  14 B  262  SER LEU ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO          
SEQRES  15 B  262  SER VAL ILE ALA ALA ALA ALA PHE HIS LEU ALA LEU TYR          
SEQRES  16 B  262  THR VAL THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG          
SEQRES  17 B  262  LYS THR GLY TYR THR LEU GLU THR SER LYS PRO CYS MET          
SEQRES  18 B  262  LEU ASP LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS          
SEQRES  19 B  262  ALA GLN GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS          
SEQRES  20 B  262  TYR HIS GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU          
SEQRES  21 B  262  ASN LEU                                                      
SEQRES   1 C  301  PRO GLY SER MET GLU ASN PHE GLN LYS VAL GLU LYS ILE          
SEQRES   2 C  301  GLY GLU GLY THR TYR GLY VAL VAL TYR LYS ALA ARG ASN          
SEQRES   3 C  301  LYS LEU THR GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG          
SEQRES   4 C  301  LEU ASP THR GLU THR GLU GLY VAL PRO SER THR ALA ILE          
SEQRES   5 C  301  ARG GLU ILE SER LEU LEU LYS GLU LEU ASN HIS PRO ASN          
SEQRES   6 C  301  ILE VAL LYS LEU LEU ASP VAL ILE HIS THR GLU ASN LYS          
SEQRES   7 C  301  LEU TYR LEU VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS          
SEQRES   8 C  301  LYS PHE MET ASP ALA SER ALA LEU THR GLY ILE PRO LEU          
SEQRES   9 C  301  PRO LEU ILE LYS SER TYR LEU PHE GLN LEU LEU GLN GLY          
SEQRES  10 C  301  LEU ALA PHE CYS HIS SER HIS ARG VAL LEU HIS ARG ASP          
SEQRES  11 C  301  LEU LYS PRO GLN ASN LEU LEU ILE ASN THR GLU GLY ALA          
SEQRES  12 C  301  ILE LYS LEU ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY          
SEQRES  13 C  301  VAL PRO VAL ARG THR TYR TPO HIS GLU VAL VAL THR LEU          
SEQRES  14 C  301  TRP TYR ARG ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR          
SEQRES  15 C  301  TYR SER THR ALA VAL ASP ILE TRP SER LEU GLY CYS ILE          
SEQRES  16 C  301  PHE ALA GLU MET VAL THR ARG ARG ALA LEU PHE PRO GLY          
SEQRES  17 C  301  ASP SER GLU ILE ASP GLN LEU PHE ARG ILE PHE ARG THR          
SEQRES  18 C  301  LEU GLY THR PRO ASP GLU VAL VAL TRP PRO GLY VAL THR          
SEQRES  19 C  301  SER MET PRO ASP TYR LYS PRO SER PHE PRO LYS TRP ALA          
SEQRES  20 C  301  ARG GLN ASP PHE SER LYS VAL VAL PRO PRO LEU ASP GLU          
SEQRES  21 C  301  ASP GLY ARG SER LEU LEU SER GLN MET LEU HIS TYR ASP          
SEQRES  22 C  301  PRO ASN LYS ARG ILE SER ALA LYS ALA ALA LEU ALA HIS          
SEQRES  23 C  301  PRO PHE PHE GLN ASP VAL THR LYS PRO VAL PRO HIS LEU          
SEQRES  24 C  301  ARG LEU                                                      
SEQRES   1 D  262  SER VAL ASN GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS          
SEQRES   2 D  262  THR TYR LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS          
SEQRES   3 D  262  VAL GLY TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER          
SEQRES   4 D  262  MET ARG ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY          
SEQRES   5 D  262  GLU GLU TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA          
SEQRES   6 D  262  VAL ASN TYR ILE ASP ARG PHE LEU SER SER MET SER VAL          
SEQRES   7 D  262  LEU ARG GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET          
SEQRES   8 D  262  LEU LEU ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU          
SEQRES   9 D  262  VAL ALA GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR          
SEQRES  10 D  262  LYS LYS GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS          
SEQRES  11 D  262  VAL LEU THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN          
SEQRES  12 D  262  PHE LEU THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN          
SEQRES  13 D  262  CYS LYS VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU          
SEQRES  14 D  262  SER LEU ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO          
SEQRES  15 D  262  SER VAL ILE ALA ALA ALA ALA PHE HIS LEU ALA LEU TYR          
SEQRES  16 D  262  THR VAL THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG          
SEQRES  17 D  262  LYS THR GLY TYR THR LEU GLU SER LEU LYS PRO MET LEU          
SEQRES  18 D  262  LEU ASP LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS          
SEQRES  19 D  262  ALA GLN GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS          
SEQRES  20 D  262  TYR HIS GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU          
SEQRES  21 D  262  ASN VAL                                                      
MODRES 4BCQ TPO A  160  THR  PHOSPHOTHREONINE                                   
MODRES 4BCQ TPO C  160  THR  PHOSPHOTHREONINE                                   
HET    TPO  A 160      11                                                       
HET    TPO  C 160      11                                                       
HET    TJF  A1296      31                                                       
HET    TJF  C1295      31                                                       
HETNAM     TJF 4-[4-METHYL-2-(METHYLAMINO)-1,3-THIAZOL-5-YL]                    
HETNAM   2 TJF  -2-{[3-(MORPHOLIN-4-YLCARBONYL)PHENYL]AMINO}                    
HETNAM   3 TJF  PYRIMIDINE-5-CARBONITRILE                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   4  TJF    2(C21 H21 N7 O2 S)                                           
FORMUL   5  TPO    2(C4 H10 N O6 P)                                             
FORMUL   6  HOH   *331(H2 O)                                                    
HELIX    1   1 SER A    0  GLU A    2  5                                   3    
HELIX    2   2 PRO A   45  LYS A   56  1                                  12    
HELIX    3   3 LEU A   87  SER A   94  1                                   8    
HELIX    4   4 PRO A  100  HIS A  121  1                                  22    
HELIX    5   5 LYS A  129  GLN A  131  5                                   3    
HELIX    6   6 THR A  165  ARG A  169  5                                   5    
HELIX    7   7 ALA A  170  LEU A  175  1                                   6    
HELIX    8   8 THR A  182  ARG A  199  1                                  18    
HELIX    9   9 SER A  207  GLY A  220  1                                  14    
HELIX   10  10 GLY A  229  MET A  233  5                                   5    
HELIX   11  11 ASP A  247  VAL A  251  5                                   5    
HELIX   12  12 ASP A  256  LEU A  267  1                                  12    
HELIX   13  13 SER A  276  LEU A  281  1                                   6    
HELIX   14  14 ALA A  282  GLN A  287  5                                   6    
HELIX   15  15 TYR B  178  CYS B  193  1                                  16    
HELIX   16  16 TYR B  199  GLN B  203  5                                   5    
HELIX   17  17 THR B  207  TYR B  225  1                                  19    
HELIX   18  18 GLN B  228  LEU B  243  1                                  16    
HELIX   19  19 LEU B  249  GLY B  251  5                                   3    
HELIX   20  20 LYS B  252  GLU B  269  1                                  18    
HELIX   21  21 GLU B  274  ILE B  281  1                                   8    
HELIX   22  22 THR B  287  THR B  303  1                                  17    
HELIX   23  23 THR B  310  PHE B  319  1                                  10    
HELIX   24  24 LEU B  320  GLN B  322  5                                   3    
HELIX   25  25 ASN B  326  SER B  340  1                                  15    
HELIX   26  26 ASP B  343  LEU B  348  1                                   6    
HELIX   27  27 LEU B  351  THR B  368  1                                  18    
HELIX   28  28 PRO B  373  GLY B  381  1                                   9    
HELIX   29  29 THR B  383  ALA B  401  1                                  19    
HELIX   30  30 PRO B  402  HIS B  404  5                                   3    
HELIX   31  31 GLN B  407  TYR B  413  1                                   7    
HELIX   32  32 LYS B  414  HIS B  419  5                                   6    
HELIX   33  33 GLY B  420  LEU B  424  5                                   5    
HELIX   34  34 PRO C   45  LYS C   56  1                                  12    
HELIX   35  35 LEU C   87  SER C   94  1                                   8    
HELIX   36  36 PRO C  100  HIS C  121  1                                  22    
HELIX   37  37 LYS C  129  GLN C  131  5                                   3    
HELIX   38  38 THR C  165  ARG C  169  5                                   5    
HELIX   39  39 ALA C  170  LEU C  175  1                                   6    
HELIX   40  40 THR C  182  ARG C  199  1                                  18    
HELIX   41  41 SER C  207  GLY C  220  1                                  14    
HELIX   42  42 GLY C  229  MET C  233  5                                   5    
HELIX   43  43 ASP C  247  VAL C  252  1                                   6    
HELIX   44  44 ASP C  256  LEU C  267  1                                  12    
HELIX   45  45 SER C  276  LEU C  281  1                                   6    
HELIX   46  46 ALA C  282  GLN C  287  5                                   6    
HELIX   47  47 TYR D  178  CYS D  193  1                                  16    
HELIX   48  48 TYR D  199  GLN D  203  5                                   5    
HELIX   49  49 THR D  207  TYR D  225  1                                  19    
HELIX   50  50 GLN D  228  LEU D  243  1                                  16    
HELIX   51  51 LEU D  249  GLY D  251  5                                   3    
HELIX   52  52 LYS D  252  GLU D  269  1                                  18    
HELIX   53  53 GLU D  274  ILE D  281  1                                   8    
HELIX   54  54 THR D  287  LEU D  302  1                                  16    
HELIX   55  55 THR D  310  PHE D  319  1                                  10    
HELIX   56  56 LEU D  320  GLN D  322  5                                   3    
HELIX   57  57 ASN D  326  SER D  340  1                                  15    
HELIX   58  58 ASP D  343  LEU D  348  1                                   6    
HELIX   59  59 LEU D  351  THR D  368  1                                  18    
HELIX   60  60 PRO D  373  GLY D  381  1                                   9    
HELIX   61  61 LEU D  387  LYS D  400  1                                  14    
HELIX   62  62 ALA D  401  HIS D  404  5                                   4    
HELIX   63  63 GLN D  407  TYR D  413  1                                   7    
HELIX   64  64 LYS D  414  HIS D  419  5                                   6    
HELIX   65  65 GLY D  420  LEU D  424  5                                   5    
SHEET    1  AA 5 PHE A   4  LYS A   9  0                                        
SHEET    2  AA 5 VAL A  18  ASN A  23 -1  O  LYS A  20   N  VAL A   7           
SHEET    3  AA 5 VAL A  29  ARG A  36 -1  O  VAL A  30   N  ALA A  21           
SHEET    4  AA 5 LYS A  75  GLU A  81 -1  O  LEU A  76   N  ILE A  35           
SHEET    5  AA 5 LEU A  66  HIS A  71 -1  N  LEU A  67   O  VAL A  79           
SHEET    1  AB 3 GLN A  85  ASP A  86  0                                        
SHEET    2  AB 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
SHEET    3  AB 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
SHEET    1  AC 2 VAL A 123  LEU A 124  0                                        
SHEET    2  AC 2 ARG A 150  ALA A 151 -1  O  ARG A 150   N  LEU A 124           
SHEET    1  CA 5 PHE C   4  GLY C  11  0                                        
SHEET    2  CA 5 VAL C  17  ASN C  23 -1  O  VAL C  18   N  ILE C  10           
SHEET    3  CA 5 VAL C  29  ARG C  36 -1  O  VAL C  30   N  ALA C  21           
SHEET    4  CA 5 LYS C  75  GLU C  81 -1  O  LEU C  76   N  ILE C  35           
SHEET    5  CA 5 LEU C  66  HIS C  71 -1  N  LEU C  67   O  VAL C  79           
SHEET    1  CB 3 GLN C  85  ASP C  86  0                                        
SHEET    2  CB 3 LEU C 133  ILE C 135 -1  O  ILE C 135   N  GLN C  85           
SHEET    3  CB 3 ILE C 141  LEU C 143 -1  O  LYS C 142   N  LEU C 134           
SHEET    1  CC 2 VAL C 123  LEU C 124  0                                        
SHEET    2  CC 2 ARG C 150  ALA C 151 -1  O  ARG C 150   N  LEU C 124           
LINK         N   TPO A 160                 C   TYR A 159     1555   1555  1.33  
LINK         C   TPO A 160                 N  AHIS A 161     1555   1555  1.33  
LINK         C   TPO A 160                 N  BHIS A 161     1555   1555  1.33  
LINK         C   TPO C 160                 N   HIS C 161     1555   1555  1.33  
LINK         N   TPO C 160                 C   TYR C 159     1555   1555  1.33  
CISPEP   1 VAL A  154    PRO A  155          0        -3.63                     
CISPEP   2 GLN B  323    PRO B  324          0        -5.75                     
CISPEP   3 ASP B  345    PRO B  346          0         7.15                     
CISPEP   4 VAL C  154    PRO C  155          0        -2.15                     
CISPEP   5 ASP D  345    PRO D  346          0         4.39                     
SITE     1 AC1  8 ILE A  10  PHE A  80  GLU A  81  LEU A  83                    
SITE     2 AC1  8 ASP A  86  ASN A 132  LEU A 134  ASP A 145                    
SITE     1 AC2  7 VAL C  18  PHE C  80  GLU C  81  LEU C  83                    
SITE     2 AC2  7 HIS C  84  LYS C  89  LEU C 134                               
CRYST1   77.080  141.160  155.520  90.00  90.00  90.00 P 21 21 21    8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.012974  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007084  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006430        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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