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Database: PDB
Entry: 2IW6
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Original site: 2IW6 
HEADER    CELL CYCLE                              26-JUN-06   2IW6              
TITLE     STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A COMPLEXED             
TITLE    2 WITH A BISANILINOPYRIMIDINE INHIBITOR                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CELL DIVISION PROTEIN KINASE 2;                            
COMPND   3 CHAIN: A, C;                                                         
COMPND   4 SYNONYM: CYCLIN DEPENDENT KINASE 2, P33 PROTEIN KINASE;              
COMPND   5 EC: 2.7.1.37;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES;                                                       
COMPND   8 OTHER_DETAILS: PHOSPHOTHREONINE 160;                                 
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: CYCLIN-A2;                                                 
COMPND  11 CHAIN: B, D;                                                         
COMPND  12 FRAGMENT: A3, RESIDUES 174-432;                                      
COMPND  13 SYNONYM: HUMAN CYCLIN A, CYCLIN-A;                                   
COMPND  14 ENGINEERED: YES;                                                     
COMPND  15 OTHER_DETAILS: MONOTHIOGLYCEROL ADDUCT ON RESIDUE 193                
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: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PGEX 6P-1;                                
SOURCE  10 OTHER_DETAILS: WILD TYPE GENE WAS A GIFT FROM DR D.O.MORGAN;         
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  16 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  17 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  18 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  19 EXPRESSION_SYSTEM_PLASMID: PET21D;                                   
SOURCE  20 OTHER_DETAILS: FULL-LENGTH CYCLIN A WAS A GIFT FROM DR M.DOREE       
KEYWDS    PHOSPHORYLATION, NUCLEOTIDE-BINDING, SERINE/THREONINE-PROTEIN         
KEYWDS   2 KINASE, CELL CYCLE COMPLEX, KINASE, MITOSIS, CELL CYCLE,             
KEYWDS   3 TRANSFERASE, ATP-BINDING                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.J.PRATT,J.BENTLEY,P.JEWSBURY,F.T.BOYLE,J.A.ENDICOTT,M.E.M.NOBLE     
REVDAT   4   14-NOV-12 2IW6    1       REMARK DBREF  MODRES                     
REVDAT   3   13-JUL-11 2IW6    1       VERSN                                    
REVDAT   2   24-FEB-09 2IW6    1       VERSN                                    
REVDAT   1   06-SEP-06 2IW6    0                                                
JRNL        AUTH   D.J.PRATT,J.BENTLEY,P.JEWSBURY,F.T.BOYLE,J.A.ENDICOTT,       
JRNL        AUTH 2 M.E.M.NOBLE                                                  
JRNL        TITL   DISSECTING THE DETERMINANTS OF CYCLIN-DEPENDENT KINASE 2     
JRNL        TITL 2 AND CYCLIN-DEPENDENT KINASE 4 INHIBITOR SELECTIVITY.         
JRNL        REF    J.MED.CHEM.                   V.  49  5470 2006              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   16942020                                                     
JRNL        DOI    10.1021/JM060216X                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.3  ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 100.00                         
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 93.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 58213                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.231                           
REMARK   3   R VALUE            (WORKING SET) : 0.228                           
REMARK   3   FREE R VALUE                     : 0.287                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3125                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.30                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.36                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3468                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3070                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 174                          
REMARK   3   BIN FREE R VALUE                    : 0.3750                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 8847                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 101                                     
REMARK   3   SOLVENT ATOMS            : 114                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 36.46                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.46000                                             
REMARK   3    B22 (A**2) : 1.85000                                              
REMARK   3    B33 (A**2) : -0.03800                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.351         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.271         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.198         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 16.380        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.933                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.892                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  9171 ; 0.018 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES): 12450 ; 1.713 ; 1.986       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):  1096 ; 6.754 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   391 ;40.480 ;23.913       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1599 ;19.004 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    44 ;16.771 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):  1404 ; 0.118 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  6806 ; 0.007 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  4167 ; 0.209 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  6178 ; 0.302 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   314 ; 0.203 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    68 ; 0.200 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     5 ; 0.338 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  5675 ; 0.682 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  8966 ; 1.135 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  3989 ; 1.822 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  3484 ; 2.673 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 2                                 
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 1                                  
REMARK   3     CHAIN NAMES                    : A C                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A      0       A     298      4                      
REMARK   3           1     C      0       C     298      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  1    A    (A):   2354 ;   .40 ;   .50           
REMARK   3   MEDIUM THERMAL     1    A (A**2):   2354 ;   .88 ;  2.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 2                                  
REMARK   3     CHAIN NAMES                    : B D                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     B    175       B     432      4                      
REMARK   3           1     D    175       D     432      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  2    B    (A):   2061 ;   .33 ;   .50           
REMARK   3   MEDIUM THERMAL     2    B (A**2):   2061 ;   .80 ;  2.00           
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 2                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A     0        A   298                          
REMARK   3    RESIDUE RANGE :   A  1296        A  1296                          
REMARK   3    ORIGIN FOR THE GROUP (A):   6.6730  40.8610  64.5620              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   -.2528 T22:   -.1316                                     
REMARK   3      T33:   -.0408 T12:    .0085                                     
REMARK   3      T13:   -.0255 T23:    .0275                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5647 L22:   1.3559                                     
REMARK   3      L33:   1.5591 L12:    .3925                                     
REMARK   3      L13:   -.7382 L23:   -.3348                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:    .0383 S12:    .0674 S13:   -.0792                       
REMARK   3      S21:   -.1797 S22:    .0300 S23:    .1152                       
REMARK   3      S31:   -.0533 S32:   -.1738 S33:   -.0683                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   175        B   432                          
REMARK   3    ORIGIN FOR THE GROUP (A):  21.7870  67.7210  77.1050              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   -.1760 T22:   -.1497                                     
REMARK   3      T33:   -.0773 T12:    .0014                                     
REMARK   3      T13:    .0254 T23:   -.0312                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3524 L22:   1.7019                                     
REMARK   3      L33:   1.8393 L12:   -.1986                                     
REMARK   3      L13:    .3721 L23:   -.3458                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   -.0828 S12:   -.1860 S13:    .1283                       
REMARK   3      S21:    .0984 S22:    .0917 S23:   -.0664                       
REMARK   3      S31:   -.2634 S32:   -.0590 S33:   -.0089                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 2                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C     0        C   298                          
REMARK   3    RESIDUE RANGE :   C  1296        C  1296                          
REMARK   3    ORIGIN FOR THE GROUP (A):  46.8725  80.6486  41.2530              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:    .0613 T22:    .6213                                     
REMARK   3      T33:   -.0020 T12:   -.2625                                     
REMARK   3      T13:   -.0466 T23:    .1965                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7060 L22:   1.8351                                     
REMARK   3      L33:   2.6546 L12:    .0813                                     
REMARK   3      L13:    .0851 L23:   -.1809                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   -.0280 S12:    .6706 S13:    .1905                       
REMARK   3      S21:    .0361 S22:   -.1452 S23:   -.2188                       
REMARK   3      S31:   -.4823 S32:   1.2051 S33:    .1732                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D   175        D   432                          
REMARK   3    ORIGIN FOR THE GROUP (A):  44.4280  47.5650  39.1940              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:    .1246 T22:    .4739                                     
REMARK   3      T33:    .0993 T12:    .3967                                     
REMARK   3      T13:   -.0146 T23:    .0096                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2354 L22:   2.8329                                     
REMARK   3      L33:   2.5048 L12:    .8198                                     
REMARK   3      L13:    .0875 L23:    .1487                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:    .0161 S12:    .1745 S13:   -.5904                       
REMARK   3      S21:    .2229 S22:   -.0078 S23:   -.6322                       
REMARK   3      S31:    .6525 S32:   1.2016 S33:   -.0084                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3  RIDING POSITIONS.                                                   
REMARK   4                                                                      
REMARK   4 2IW6 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 27-JUN-06.                  
REMARK 100 THE PDBE ID CODE IS EBI-29196.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 31-AUG-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 7.00                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-3                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.931                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 61358                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.30                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 41.20                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.8                               
REMARK 200  DATA REDUNDANCY                : 3.70                               
REMARK 200  R MERGE                    (I) : 0.100                              
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 5.50                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.41                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 87.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.440                              
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.40                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1H1S                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.26                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.90                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: THE DROPLET CONTAINED PROTEIN            
REMARK 280  AT A CONCENTRATION OF 10 MG ML-1 IN 40 MM HEPES PH 7.0              
REMARK 280  CONTAINING 1 MM DTT, 200 MM NACL, 5% V/V DMSO AND                   
REMARK 280  SATURATED INHIBITOR.  THE RESERVOIR SOLUTION CONTAINED 0.8          
REMARK 280  M KCL AND 1.2 M (NH4)2SO4 IN 40 MM HEPES PH 7.0 AND                 
REMARK 280  5 MM DTT.                                                           
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       36.88850            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       74.13250            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       67.27850            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       74.13250            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       36.88850            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       67.27850            
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: 4310 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 22970 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -28.4 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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 4330 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 23320 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -20.4 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 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400 ENGINEERED RESIDUE IN CHAIN A, LYS 89 TO THR                         
REMARK 400 ENGINEERED RESIDUE IN CHAIN C, LYS 89 TO THR                         
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     GLY A    -3                                                      
REMARK 465     PRO A    -2                                                      
REMARK 465     GLY A    -1                                                      
REMARK 465     ASP A    38                                                      
REMARK 465     THR A    39                                                      
REMARK 465     GLU A    40                                                      
REMARK 465     LEU A   296                                                      
REMARK 465     ARG A   297                                                      
REMARK 465     LEU A   298                                                      
REMARK 465     MET B   173                                                      
REMARK 465     GLU B   174                                                      
REMARK 465     VAL B   175                                                      
REMARK 465     GLY C    -3                                                      
REMARK 465     PRO C    -2                                                      
REMARK 465     GLY C    -1                                                      
REMARK 465     LEU C   296                                                      
REMARK 465     ARG C   297                                                      
REMARK 465     LEU C   298                                                      
REMARK 465     MET D   173                                                      
REMARK 465     GLU D   174                                                      
REMARK 465     VAL D   175                                                      
REMARK 465     PRO D   176                                                      
REMARK 465     ASP D   177                                                      
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   OH   TYR A    15     OE1  GLU A    51              2.12            
REMARK 500   OE2  GLU A    51     O    HOH A  2006              1.88            
REMARK 500   NE2  GLN B   317     O    HOH B  2032              2.09            
REMARK 500   O    GLN D   203     O    HOH D  2002              2.13            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    THR D 368   CB    THR D 368   OG1     0.128                       
REMARK 500    GLN D 370   CD    GLN D 370   OE1     0.228                       
REMARK 500    GLY D 369   C     GLN D 370   N       0.154                       
REMARK 500    GLU D 374   CD    GLU D 374   OE2     0.105                       
REMARK 500    SER D 375   CB    SER D 375   OG      0.252                       
REMARK 500    GLY D 381   C     GLY D 381   O       0.104                       
REMARK 500    GLY D 381   C     TYR D 382   N       0.163                       
REMARK 500    LYS D 414   CE    LYS D 414   NZ      0.217                       
REMARK 500    GLY D 420   C     GLY D 420   O       0.108                       
REMARK 500    VAL D 421   C     VAL D 421   O       0.147                       
REMARK 500    GLY D 420   C     VAL D 421   N       0.212                       
REMARK 500    VAL D 421   C     SER D 422   N       0.200                       
REMARK 500    LEU D 423   C     LEU D 423   O       0.260                       
REMARK 500    LEU D 423   C     LEU D 424   N       0.177                       
REMARK 500    ASN D 425   CG    ASN D 425   ND2     0.215                       
REMARK 500    ASN D 425   CG    ASN D 425   OD1     0.180                       
REMARK 500    GLU D 428   CA    GLU D 428   CB      0.143                       
REMARK 500    GLU D 428   CD    GLU D 428   OE1    -0.078                       
REMARK 500    THR D 429   C     LEU D 430   N       0.234                       
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    ASP A 127       40.63   -155.28                                   
REMARK 500    ASP A 145       77.16     52.44                                   
REMARK 500    VAL A 164      120.48     81.92                                   
REMARK 500    SER A 181     -148.90   -143.52                                   
REMARK 500    ASP A 223     -167.98   -112.30                                   
REMARK 500    ASP B 283       49.63     70.98                                   
REMARK 500    ASP B 284       49.24     33.55                                   
REMARK 500    TRP B 372      107.81    -23.72                                   
REMARK 500    HIS B 419       29.56     44.95                                   
REMARK 500    GLU C   8      149.87   -173.69                                   
REMARK 500    GLU C  40      -25.80     60.57                                   
REMARK 500    THR C  41      -84.61   -119.59                                   
REMARK 500    THR C  97      -34.81   -138.84                                   
REMARK 500    ASP C 127       47.10   -164.75                                   
REMARK 500    ASP C 145       74.44     55.38                                   
REMARK 500    TYR C 159     -164.56   -125.68                                   
REMARK 500    VAL C 164      134.63     64.76                                   
REMARK 500    LEU C 166      -72.37    -46.23                                   
REMARK 500    TRP C 167      -30.52    -30.42                                   
REMARK 500    SER C 181     -152.99   -162.98                                   
REMARK 500    ARG C 199      -22.04     74.14                                   
REMARK 500    SER C 207      153.54    178.41                                   
REMARK 500    PRO C 254        3.65    -60.49                                   
REMARK 500    TRP D 372      103.80    -19.37                                   
REMARK 500    LEU D 424      164.06    -49.74                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    GLU D 428         15.91                                           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    HIS A  84        22.7      L          L   OUTSIDE RANGE           
REMARK 500    ASP A 206        24.6      L          L   OUTSIDE RANGE           
REMARK 500    ILE B 281        24.9      L          L   OUTSIDE RANGE           
REMARK 500    ASP B 284        24.6      L          L   OUTSIDE RANGE           
REMARK 500    THR C  41        24.8      L          L   OUTSIDE RANGE           
REMARK 500    ARG C 122        24.8      L          L   OUTSIDE RANGE           
REMARK 500    ASP C 235        25.0      L          L   OUTSIDE RANGE           
REMARK 500    ILE D 281        23.9      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG B1434  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ILE B 206   O                                                      
REMARK 620 2 MET B 200   O   110.4                                              
REMARK 620 3 GLN B 203   O   101.8  91.5                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  MG B1434                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE QQ2 A1296                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE QQ2 C1296                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SGM B1433                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SGM D1433                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1AQ1   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE 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                      
REMARK 900   ON THR 160                                                         
REMARK 900 RELATED ID: 1BUH   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 KINASE                          
REMARK 900  COMPLEX WITHCELL CYCLE-REGULATORY PROTEIN                           
REMARK 900  CKSHS1                                                              
REMARK 900 RELATED ID: 1CKP   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR PURVALANOL B                                     
REMARK 900 RELATED ID: 1DI8   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) IN COMPLEX WITH 4-[3-                                       
REMARK 900  HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE                            
REMARK 900 RELATED ID: 1DM2   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR HYMENIALDISINE                                   
REMARK 900 RELATED ID: 1E1V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU2058                                           
REMARK 900 RELATED ID: 1E1X   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU6027                                           
REMARK 900 RELATED ID: 1E9H   RELATED DB: PDB                                   
REMARK 900  THR 160 PHOSPHORYLATED CDK2 - HUMAN CYCLIN                          
REMARK 900  A3 COMPLEX WITH THE INHIBITOR INDIRUBIN-5-                          
REMARK 900  SULPHONATE BOUND                                                    
REMARK 900 RELATED ID: 1F5Q   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF MURINE GAMMA HERPESVIRUS                       
REMARK 900   CYCLIN COMPLEXED TO HUMAN CYCLIN DEPENDANT                         
REMARK 900  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                              
REMARK 900  PHOSPHATASE (KAP) INCOMPLEX WITH PHOSPHO-CDK2                       
REMARK 900 RELATED ID: 1FVT   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) INCOMPLEX WITH AN OXINDOLE INHIBITOR                        
REMARK 900 RELATED ID: 1FVV   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX                           
REMARK 900   WITH AN OXINDOLEINHIBITOR                                          
REMARK 900 RELATED ID: 1G5S   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT                         
REMARK 900  KINASE 2 (CDK2)IN COMPLEX WITH THE                                  
REMARK 900  INHIBITOR H717                                                      
REMARK 900 RELATED ID: 1GIH   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GII   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GIJ   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GY3   RELATED DB: PDB                                   
REMARK 900  PCDK2/CYCLIN A IN COMPLEX WITH MGADP,                               
REMARK 900  NITRATE AND PEPTIDE SUBSTRATE                                       
REMARK 900 RELATED ID: 1GZ8   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR 2-AMINO-6-(3'-METHYL-                            
REMARK 900  2'-OXO)BUTOXYPURINE                                                 
REMARK 900 RELATED ID: 1H00   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H01   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H07   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H08   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H0V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 2-AMINO-6-[(R                            
REMARK 900  )-PYRROLIDINO-5'-YL]METHOXYPURINE                                   
REMARK 900 RELATED ID: 1H0W   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 2-AMINO-6-[                              
REMARK 900  CYCLOHEX-3-ENYL]METHOXYPURINE                                       
REMARK 900 RELATED ID: 1H1P   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU2058                        
REMARK 900 RELATED ID: 1H1Q   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6094                        
REMARK 900 RELATED ID: 1H1R   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6086                        
REMARK 900 RELATED ID: 1H1S   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6102                        
REMARK 900 RELATED ID: 1H24   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH A 9 RESIDUE                            
REMARK 900  RECRUITMENT PEPTIDE FROM E2F                                        
REMARK 900 RELATED ID: 1H25   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM E2F                                       
REMARK 900 RELATED ID: 1H26   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P53                                       
REMARK 900 RELATED ID: 1H27   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P27                                       
REMARK 900 RELATED ID: 1H28   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT 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                      
REMARK 900   TO CYCLIN 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                          
REMARK 900   (CDK2) INCOMPLEX WITH 4-[(6-AMINO-4-                               
REMARK 900  PYRIMIDINYL)AMINO]BENZENESULFONAMIDE                                
REMARK 900 RELATED ID: 1JVP   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 (                                   
REMARK 900  UNPHOSPHORYLATED) INCOMPLEX WITH PKF049-365                         
REMARK 900 RELATED ID: 1KE5   RELATED DB: PDB                                   
REMARK 900  CDK2 COMPLEXED WITH N-METHYL-4-{[(2-OXO-                            
REMARK 900  1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]                              
REMARK 900  AMINO}BENZENESULFONAMIDE                                            
REMARK 900 RELATED ID: 1KE6   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO                              
REMARK 900  -8H-[1,3]THIAZOLO[5,4-E]INDOL-8-                                    
REMARK 900  YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE                         
REMARK 900 RELATED ID: 1KE7   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-                                
REMARK 900  BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-                            
REMARK 900  OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-                                
REMARK 900  ONE                                                                 
REMARK 900 RELATED ID: 1KE8   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3                              
REMARK 900  -YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-                            
REMARK 900  YL)BENZENESULFONAMIDE                                               
REMARK 900 RELATED ID: 1KE9   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH 3-{[4-({[AMINO(IMINO)METHYL]                                   
REMARK 900  AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-                         
REMARK 900  DIHYDRO-1H-INDOLE                                                   
REMARK 900 RELATED ID: 1OGU   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH A 2-ARYLAMINO-4-                            
REMARK 900  CYCLOHEXYLMETHYL-5-NITROSO-6-AMINOPYRIMIDINE                        
REMARK 900  INHIBITOR                                                           
REMARK 900 RELATED ID: 1OI9   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH A 6-                                        
REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
REMARK 900 RELATED ID: 1OIQ   RELATED DB: PDB                                   
REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS                      
REMARK 900   OF CYCLIN-DEPENDENT KINASE INHIBITORS                              
REMARK 900  IDENTIFIED THROUGH STRUCTURE-BASED HYBRIDISATION                    
REMARK 900 RELATED ID: 1OIR   RELATED DB: PDB                                   
REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS                      
REMARK 900   OF CYCLIN-DEPENDENT KINASE INHIBITORS                              
REMARK 900  IDENTIFIED THROUGH STRUCTURE-BASED HYBRIDISATION                    
REMARK 900 RELATED ID: 1OIT   RELATED DB: PDB                                   
REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS                      
REMARK 900   OF CYCLIN-DEPENDENT KINASE INHIBITORS                              
REMARK 900  IDENTIFIED THROUGH STRUCTURE-BASED HYBRIDISATION                    
REMARK 900 RELATED ID: 1OIU   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH A 6-                                        
REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
REMARK 900 RELATED ID: 1OIY   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH A 6-                                        
REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
REMARK 900 RELATED ID: 1OKV   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-                            
REMARK 900  ARG-LEU-ILE-PHE-NH2                                                 
REMARK 900 RELATED ID: 1OKW   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR AC-ARG-                           
REMARK 900  ARG-LEU-ASN-(M-CL-PHE)-NH2                                          
REMARK 900 RELATED ID: 1OL1   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-CIT-                            
REMARK 900  CIT-LEU-ILE-(P-F-PHE)-NH2                                           
REMARK 900 RELATED ID: 1OL2   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-                            
REMARK 900  ARG-LEU-ASN-(P-F-PHE)-NH2                                           
REMARK 900 RELATED ID: 1P2A   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN DEPENDENT KINASE 2                          
REMARK 900   (CKD2) WITH ATRISUBSTITUTED NAPHTHOSTYRIL                          
REMARK 900  INHIBITOR                                                           
REMARK 900 RELATED ID: 1P5E   RELATED DB: PDB                                   
REMARK 900  THE STRUCURE OF PHOSPHO-CDK2/CYCLIN A IN                            
REMARK 900  COMPLEX WITH THEINHIBITOR 4,5,6,7-                                  
REMARK 900  TETRABROMOBENZOTRIAZOLE (TBS)                                       
REMARK 900 RELATED ID: 1PF8   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN-DEPENDENT                         
REMARK 900  KINASE 2COMPLEXED WITH A NUCLEOSIDE INHIBITOR                       
REMARK 900 RELATED ID: 1PKD   RELATED DB: PDB                                   
REMARK 900  THE CRYSTAL STRUCTURE OF UCN-01 IN COMPLEX                          
REMARK 900   WITH PHOSPHO-CDK2/CYCLIN A                                         
REMARK 900 RELATED ID: 1PW2   RELATED DB: PDB                                   
REMARK 900  APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT                             
REMARK 900  KINASE 2                                                            
REMARK 900 RELATED ID: 1PXI   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR 4-(2,5-DICHLORO-THIOPHEN-                         
REMARK 900  3-YL)-PYRIMIDIN-2-YLAMINE                                           
REMARK 900 RELATED ID: 1PXJ   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR 4-(2,4-DIMETHYL-THIAZOL-                          
REMARK 900  5-YL)-PYRIMIDIN-2-YLAMINE                                           
REMARK 900 RELATED ID: 1PXK   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR N-[4-(2,4-DIMETHYL-                               
REMARK 900  THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-                                    
REMARK 900  HYDROXYIMINOFORMAMIDE                                               
REMARK 900 RELATED ID: 1PXL   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR [4-(2,4-DIMETHYL-THIAZOL-                         
REMARK 900  5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-                           
REMARK 900  PHENYL)-AMINE                                                       
REMARK 900 RELATED ID: 1PXM   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR 3-[4-(2,4-DIMETHYL-                               
REMARK 900  THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL                           
REMARK 900 RELATED ID: 1PXN   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR 4-[4-(4-METHYL-2-                                 
REMARK 900  METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-                              
REMARK 900  YLAMINO]-PHENOL                                                     
REMARK 900 RELATED ID: 1PXO   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR [4-(2-AMINO-4-METHYL-                             
REMARK 900  THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-                             
REMARK 900  PHENYL)-AMINE                                                       
REMARK 900 RELATED ID: 1PXP   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR N-[4-(2,4-DIMETHYL-                               
REMARK 900  THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-                                
REMARK 900  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                             
REMARK 900  PEPTIDE COMPLEX                                                     
REMARK 900 RELATED ID: 1R78   RELATED DB: PDB                                   
REMARK 900  CDK2 COMPLEX WITH A 4-ALKYNYL OXINDOLE                              
REMARK 900  INHIBITOR                                                           
REMARK 900 RELATED ID: 1URC   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-                            
REMARK 900  ARG-LEU-ASN-(P-F-PHE)-NH2                                           
REMARK 900 RELATED ID: 1URW   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-B]                              
REMARK 900  PYRIDAZINE                                                          
REMARK 900 RELATED ID: 1V1K   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
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                         
REMARK 900   WITH THE INHIBITOR OLOMOUCINE.                                     
REMARK 900 RELATED ID: 1W8C   RELATED DB: PDB                                   
REMARK 900  CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-                        
REMARK 900  8-ISOPROPYL-9H-PURIN-2-YLAMINE AND                                  
REMARK 900  MONOMERIC CDK2                                                      
REMARK 900 RELATED ID: 1W98   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURAL BASIS OF CDK2 ACTIVATION BY                          
REMARK 900  CYCLIN E                                                            
REMARK 900 RELATED ID: 1WCC   RELATED DB: PDB                                   
REMARK 900  SCREENING FOR FRAGMENT BINDING BY X-RAY                             
REMARK 900  CRYSTALLOGRAPHY                                                     
REMARK 900 RELATED ID: 1Y8Y   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR                          
REMARK 900 RELATED ID: 1Y91   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR                          
REMARK 900 RELATED ID: 1YKR   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF CDK2 WITH AN                                   
REMARK 900  AMINOIMIDAZO PYRIDINEINHIBITOR                                      
REMARK 900 RELATED ID: 2A0C   RELATED DB: PDB                                   
REMARK 900  HUMAN CDK2 IN COMPLEX WITH OLOMOUCINE II,                           
REMARK 900  A NOVEL 2,6,9-TRISUBSTITUTED PURINE CYCLIN                          
REMARK 900  -DEPENDENT KINASE INHIBITOR                                         
REMARK 900 RELATED ID: 2B52   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
REMARK 900  COMPLEXED WITH DPH-042562                                           
REMARK 900 RELATED ID: 2B53   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
REMARK 900  COMPLEXED WITH DIN-234325                                           
REMARK 900 RELATED ID: 2B54   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CKD2)                              
REMARK 900  COMPLEXED WITH DIN-232305                                           
REMARK 900 RELATED ID: 2B55   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
REMARK 900  COMPLEXED WITHINDENOPYRAXOLE DIN-101312                             
REMARK 900 RELATED ID: 2BHE   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 5-BROMO-                                 
REMARK 900  INDIRUBINE                                                          
REMARK 900 RELATED ID: 2BHH   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 4-                                       
REMARK 900  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                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5O   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5P   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5T   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5V   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5X   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5Y   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C68   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2C69   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2C6I   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2C6K   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2C6L   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2C6M   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2C6O   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2C6T   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2CCH   RELATED DB: PDB                                   
REMARK 900  THE CRYSTAL STRUCTURE OF CDK2 CYCLIN A IN                           
REMARK 900   COMPLEX WITH A SUBSTRATE PEPTIDE DERIVED                           
REMARK 900  FROM CDC MODIFIED WITH A GAMMA-LINKED ATP                           
REMARK 900   ANALOGUE                                                           
REMARK 900 RELATED ID: 2CCI   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF PHOSPHO-CDK2 CYCLIN A                          
REMARK 900  IN COMPLEX WITH A PEPTIDE CONTAINING BOTH                           
REMARK 900  THE SUBSTRATE AND 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                         
REMARK 900  WITH CYCLIN A STRUCTURE                                             
REMARK 900 RELATED ID: 2CLX   RELATED DB: PDB                                   
REMARK 900  4-ARYLAZO-3,5-DIAMINO-1H-PYRAZOLE CDK                               
REMARK 900  INHIBITORS: SAR STUDY, CRYSTAL STRUCTURE IN                         
REMARK 900  COMPLEX WITH CDK2, SELECTIVITY, AND CELLULAR                        
REMARK 900  EFFECTS                                                             
REMARK 900 RELATED ID: 2EXM   RELATED DB: PDB                                   
REMARK 900  HUMAN CDK2 IN COMPLEX WITH ISOPENTENYLADENINE                       
REMARK 900 RELATED ID: 2IW8   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-                             
REMARK 900  CYCLIN A F82H-L83V-H84D MUTANT WITH AN                              
REMARK 900  O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR                                
REMARK 900 RELATED ID: 2IW9   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-                             
REMARK 900  CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE                      
REMARK 900   INHIBITOR                                                          
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 GPGS INTRODUCED AT N-TERMINUS BY CLONING.                            
REMARK 999 M INTRODUCED AT N-TERMINUS BY CLONING.                               
DBREF  2IW6 A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  2IW6 B  174   432  UNP    P20248   CCNA2_HUMAN    174    432             
DBREF  2IW6 C    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  2IW6 D  174   432  UNP    P20248   CCNA2_HUMAN    174    432             
SEQADV 2IW6 GLY A   -3  UNP  P24941              EXPRESSION TAG                 
SEQADV 2IW6 PRO A   -2  UNP  P24941              EXPRESSION TAG                 
SEQADV 2IW6 GLY A   -1  UNP  P24941              EXPRESSION TAG                 
SEQADV 2IW6 SER A    0  UNP  P24941              EXPRESSION TAG                 
SEQADV 2IW6 THR A   89  UNP  P24941    LYS    89 ENGINEERED MUTATION            
SEQADV 2IW6 MET B  173  UNP  P20248              EXPRESSION TAG                 
SEQADV 2IW6 GLY C   -3  UNP  P24941              EXPRESSION TAG                 
SEQADV 2IW6 PRO C   -2  UNP  P24941              EXPRESSION TAG                 
SEQADV 2IW6 GLY C   -1  UNP  P24941              EXPRESSION TAG                 
SEQADV 2IW6 SER C    0  UNP  P24941              EXPRESSION TAG                 
SEQADV 2IW6 THR C   89  UNP  P24941    LYS    89 ENGINEERED MUTATION            
SEQADV 2IW6 MET D  173  UNP  P20248              EXPRESSION TAG                 
SEQRES   1 A  302  GLY PRO GLY SER MET GLU ASN PHE GLN LYS VAL GLU LYS          
SEQRES   2 A  302  ILE GLY GLU GLY THR TYR GLY VAL VAL TYR LYS ALA ARG          
SEQRES   3 A  302  ASN LYS LEU THR GLY GLU VAL VAL ALA LEU LYS LYS ILE          
SEQRES   4 A  302  ARG LEU ASP THR GLU THR GLU GLY VAL PRO SER THR ALA          
SEQRES   5 A  302  ILE ARG GLU ILE SER LEU LEU LYS GLU LEU ASN HIS PRO          
SEQRES   6 A  302  ASN ILE VAL LYS LEU LEU ASP VAL ILE HIS THR GLU ASN          
SEQRES   7 A  302  LYS LEU TYR LEU VAL PHE GLU PHE LEU HIS GLN ASP LEU          
SEQRES   8 A  302  LYS THR PHE MET ASP ALA SER ALA LEU THR GLY ILE PRO          
SEQRES   9 A  302  LEU PRO LEU ILE LYS SER TYR LEU PHE GLN LEU LEU GLN          
SEQRES  10 A  302  GLY LEU ALA PHE CYS HIS SER HIS ARG VAL LEU HIS ARG          
SEQRES  11 A  302  ASP LEU LYS PRO GLN ASN LEU LEU ILE ASN THR GLU GLY          
SEQRES  12 A  302  ALA ILE LYS LEU ALA ASP PHE GLY LEU ALA ARG ALA PHE          
SEQRES  13 A  302  GLY VAL PRO VAL ARG THR TYR TPO HIS GLU VAL VAL THR          
SEQRES  14 A  302  LEU TRP TYR ARG ALA PRO GLU ILE LEU LEU GLY CYS LYS          
SEQRES  15 A  302  TYR TYR SER THR ALA VAL ASP ILE TRP SER LEU GLY CYS          
SEQRES  16 A  302  ILE PHE ALA GLU MET VAL THR ARG ARG ALA LEU PHE PRO          
SEQRES  17 A  302  GLY ASP SER GLU ILE ASP GLN LEU PHE ARG ILE PHE ARG          
SEQRES  18 A  302  THR LEU GLY THR PRO ASP GLU VAL VAL TRP PRO GLY VAL          
SEQRES  19 A  302  THR SER MET PRO ASP TYR LYS PRO SER PHE PRO LYS TRP          
SEQRES  20 A  302  ALA ARG GLN ASP PHE SER LYS VAL VAL PRO PRO LEU ASP          
SEQRES  21 A  302  GLU ASP GLY ARG SER LEU LEU SER GLN MET LEU HIS TYR          
SEQRES  22 A  302  ASP PRO ASN LYS ARG ILE SER ALA LYS ALA ALA LEU ALA          
SEQRES  23 A  302  HIS PRO PHE PHE GLN ASP VAL THR LYS PRO VAL PRO HIS          
SEQRES  24 A  302  LEU ARG LEU                                                  
SEQRES   1 B  260  MET GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR TYR          
SEQRES   2 B  260  LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL GLY          
SEQRES   3 B  260  TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER MET ARG          
SEQRES   4 B  260  ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU GLU          
SEQRES   5 B  260  TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL ASN          
SEQRES   6 B  260  TYR ILE ASP ARG PHE LEU SER SER MET SER VAL LEU ARG          
SEQRES   7 B  260  GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU LEU          
SEQRES   8 B  260  ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL ALA          
SEQRES   9 B  260  GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS LYS          
SEQRES  10 B  260  GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL LEU          
SEQRES  11 B  260  THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE LEU          
SEQRES  12 B  260  THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS LYS          
SEQRES  13 B  260  VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER LEU          
SEQRES  14 B  260  ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER VAL          
SEQRES  15 B  260  ILE ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR VAL          
SEQRES  16 B  260  THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS THR          
SEQRES  17 B  260  GLY TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET ASP          
SEQRES  18 B  260  LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA GLN          
SEQRES  19 B  260  GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR HIS          
SEQRES  20 B  260  GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN LEU          
SEQRES   1 C  302  GLY PRO GLY SER MET GLU ASN PHE GLN LYS VAL GLU LYS          
SEQRES   2 C  302  ILE GLY GLU GLY THR TYR GLY VAL VAL TYR LYS ALA ARG          
SEQRES   3 C  302  ASN LYS LEU THR GLY GLU VAL VAL ALA LEU LYS LYS ILE          
SEQRES   4 C  302  ARG LEU ASP THR GLU THR GLU GLY VAL PRO SER THR ALA          
SEQRES   5 C  302  ILE ARG GLU ILE SER LEU LEU LYS GLU LEU ASN HIS PRO          
SEQRES   6 C  302  ASN ILE VAL LYS LEU LEU ASP VAL ILE HIS THR GLU ASN          
SEQRES   7 C  302  LYS LEU TYR LEU VAL PHE GLU PHE LEU HIS GLN ASP LEU          
SEQRES   8 C  302  LYS THR PHE MET ASP ALA SER ALA LEU THR GLY ILE PRO          
SEQRES   9 C  302  LEU PRO LEU ILE LYS SER TYR LEU PHE GLN LEU LEU GLN          
SEQRES  10 C  302  GLY LEU ALA PHE CYS HIS SER HIS ARG VAL LEU HIS ARG          
SEQRES  11 C  302  ASP LEU LYS PRO GLN ASN LEU LEU ILE ASN THR GLU GLY          
SEQRES  12 C  302  ALA ILE LYS LEU ALA ASP PHE GLY LEU ALA ARG ALA PHE          
SEQRES  13 C  302  GLY VAL PRO VAL ARG THR TYR TPO HIS GLU VAL VAL THR          
SEQRES  14 C  302  LEU TRP TYR ARG ALA PRO GLU ILE LEU LEU GLY CYS LYS          
SEQRES  15 C  302  TYR TYR SER THR ALA VAL ASP ILE TRP SER LEU GLY CYS          
SEQRES  16 C  302  ILE PHE ALA GLU MET VAL THR ARG ARG ALA LEU PHE PRO          
SEQRES  17 C  302  GLY ASP SER GLU ILE ASP GLN LEU PHE ARG ILE PHE ARG          
SEQRES  18 C  302  THR LEU GLY THR PRO ASP GLU VAL VAL TRP PRO GLY VAL          
SEQRES  19 C  302  THR SER MET PRO ASP TYR LYS PRO SER PHE PRO LYS TRP          
SEQRES  20 C  302  ALA ARG GLN ASP PHE SER LYS VAL VAL PRO PRO LEU ASP          
SEQRES  21 C  302  GLU ASP GLY ARG SER LEU LEU SER GLN MET LEU HIS TYR          
SEQRES  22 C  302  ASP PRO ASN LYS ARG ILE SER ALA LYS ALA ALA LEU ALA          
SEQRES  23 C  302  HIS PRO PHE PHE GLN ASP VAL THR LYS PRO VAL PRO HIS          
SEQRES  24 C  302  LEU ARG LEU                                                  
SEQRES   1 D  260  MET GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR TYR          
SEQRES   2 D  260  LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL GLY          
SEQRES   3 D  260  TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER MET ARG          
SEQRES   4 D  260  ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU GLU          
SEQRES   5 D  260  TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL ASN          
SEQRES   6 D  260  TYR ILE ASP ARG PHE LEU SER SER MET SER VAL LEU ARG          
SEQRES   7 D  260  GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU LEU          
SEQRES   8 D  260  ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL ALA          
SEQRES   9 D  260  GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS LYS          
SEQRES  10 D  260  GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL LEU          
SEQRES  11 D  260  THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE LEU          
SEQRES  12 D  260  THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS LYS          
SEQRES  13 D  260  VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER LEU          
SEQRES  14 D  260  ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER VAL          
SEQRES  15 D  260  ILE ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR VAL          
SEQRES  16 D  260  THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS THR          
SEQRES  17 D  260  GLY TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET ASP          
SEQRES  18 D  260  LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA GLN          
SEQRES  19 D  260  GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR HIS          
SEQRES  20 D  260  GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN LEU          
MODRES 2IW6 TPO A  160  THR  PHOSPHOTHREONINE                                   
MODRES 2IW6 TPO C  160  THR  PHOSPHOTHREONINE                                   
HET    TPO  A 160      11                                                       
HET    TPO  C 160      11                                                       
HET     MG  B1434       1                                                       
HET    QQ2  A1296      33                                                       
HET    QQ2  C1296      33                                                       
HET    SGM  B1433       6                                                       
HET    SGM  D1433       6                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     QQ2 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-                       
HETNAM   2 QQ2  (DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)                     
HETNAM   3 QQ2  AMINO]PYRIMIDIN-4-YL}AMINO]ACETONITRILE                         
HETNAM     SGM MONOTHIOGLYCEROL                                                 
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   4  TPO    2(C4 H10 N O6 P)                                             
FORMUL   5   MG    MG 2+                                                        
FORMUL   6  QQ2    2(C24 H27 CL N6 O2)                                          
FORMUL   7  SGM    2(C3 H8 O2 S)                                                
FORMUL   8  HOH   *114(H2 O)                                                    
HELIX    1   1 PRO A   45  LEU A   58  1                                  14    
HELIX    2   2 LEU A   87  SER A   94  1                                   8    
HELIX    3   3 PRO A  100  HIS A  121  1                                  22    
HELIX    4   4 THR A  165  ARG A  169  5                                   5    
HELIX    5   5 ALA A  170  LEU A  175  1                                   6    
HELIX    6   6 THR A  182  ARG A  199  1                                  18    
HELIX    7   7 SER A  207  GLY A  220  1                                  14    
HELIX    8   8 GLY A  229  MET A  233  5                                   5    
HELIX    9   9 ASP A  247  VAL A  252  1                                   6    
HELIX   10  10 ASP A  256  LEU A  267  1                                  12    
HELIX   11  11 SER A  276  LEU A  281  1                                   6    
HELIX   12  12 ALA A  282  GLN A  287  5                                   6    
HELIX   13  13 TYR B  178  CYS B  193  1                                  16    
HELIX   14  14 GLY B  198  GLN B  203  1                                   6    
HELIX   15  15 THR B  207  LYS B  226  1                                  20    
HELIX   16  16 GLN B  228  LEU B  243  1                                  16    
HELIX   17  17 LEU B  249  GLY B  251  5                                   3    
HELIX   18  18 LYS B  252  GLU B  269  1                                  18    
HELIX   19  19 GLU B  274  THR B  282  1                                   9    
HELIX   20  20 THR B  287  LEU B  302  1                                  16    
HELIX   21  21 THR B  310  LEU B  320  1                                  11    
HELIX   22  22 ASN B  326  SER B  340  1                                  15    
HELIX   23  23 ASP B  343  LEU B  348  1                                   6    
HELIX   24  24 LEU B  351  GLY B  369  1                                  19    
HELIX   25  25 PRO B  373  GLY B  381  1                                   9    
HELIX   26  26 THR B  383  ALA B  401  1                                  19    
HELIX   27  27 PRO B  402  HIS B  404  5                                   3    
HELIX   28  28 GLN B  407  TYR B  413  1                                   7    
HELIX   29  29 LYS B  414  HIS B  419  5                                   6    
HELIX   30  30 GLY B  420  LEU B  424  5                                   5    
HELIX   31  31 PRO C   45  LEU C   58  1                                  14    
HELIX   32  32 LEU C   87  SER C   94  1                                   8    
HELIX   33  33 PRO C  100  HIS C  121  1                                  22    
HELIX   34  34 ASP C  145  ALA C  149  5                                   5    
HELIX   35  35 THR C  165  ARG C  169  5                                   5    
HELIX   36  36 ALA C  170  GLY C  176  1                                   7    
HELIX   37  37 THR C  182  ARG C  199  1                                  18    
HELIX   38  38 SER C  207  GLY C  220  1                                  14    
HELIX   39  39 ASP C  247  VAL C  251  5                                   5    
HELIX   40  40 ASP C  256  LEU C  267  1                                  12    
HELIX   41  41 SER C  276  LEU C  281  1                                   6    
HELIX   42  42 HIS C  283  GLN C  287  5                                   5    
HELIX   43  43 TYR D  178  CYS D  193  1                                  16    
HELIX   44  44 GLY D  198  GLN D  203  1                                   6    
HELIX   45  45 THR D  207  TYR D  225  1                                  19    
HELIX   46  46 GLN D  228  MET D  246  1                                  19    
HELIX   47  47 LYS D  252  GLU D  269  1                                  18    
HELIX   48  48 GLU D  274  ILE D  281  1                                   8    
HELIX   49  49 THR D  287  LEU D  302  1                                  16    
HELIX   50  50 THR D  310  PHE D  319  1                                  10    
HELIX   51  51 LEU D  320  GLN D  322  5                                   3    
HELIX   52  52 ASN D  326  SER D  340  1                                  15    
HELIX   53  53 ASP D  343  LEU D  348  1                                   6    
HELIX   54  54 LEU D  351  VAL D  367  1                                  17    
HELIX   55  55 GLU D  374  GLY D  381  1                                   8    
HELIX   56  56 THR D  383  ALA D  401  1                                  19    
HELIX   57  57 PRO D  402  HIS D  404  5                                   3    
HELIX   58  58 GLN D  407  TYR D  413  1                                   7    
HELIX   59  59 ASN D  415  HIS D  419  5                                   5    
SHEET    1  AA 5 PHE A   4  GLU A  12  0                                        
SHEET    2  AA 5 VAL A  17  ASN A  23 -1  O  VAL A  18   N  ILE A  10           
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  GLU C  12  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         C   TYR A 159                 N   TPO A 160     1555   1555  1.33  
LINK         C   TPO A 160                 N   HIS A 161     1555   1555  1.33  
LINK         SG  CYS B 193                 S1  SGM B1433     1555   1555  2.01  
LINK        MG    MG B1434                 O   MET B 200     1555   1555  2.58  
LINK        MG    MG B1434                 O   ILE B 206     1555   1555  2.63  
LINK        MG    MG B1434                 O   GLN B 203     1555   1555  2.46  
LINK         C   TYR C 159                 N   TPO C 160     1555   1555  1.33  
LINK         C   TPO C 160                 N   HIS C 161     1555   1555  1.34  
CISPEP   1 VAL A  154    PRO A  155          0        -5.53                     
CISPEP   2 GLN B  323    PRO B  324          0        -3.03                     
CISPEP   3 ASP B  345    PRO B  346          0        10.46                     
CISPEP   4 VAL C  154    PRO C  155          0         0.12                     
CISPEP   5 GLN D  323    PRO D  324          0       -10.16                     
CISPEP   6 ASP D  345    PRO D  346          0         9.41                     
SITE     1 AC1  3 MET B 200  GLN B 203  ILE B 206                               
SITE     1 AC2 12 GLY A  11  GLU A  12  VAL A  18  ALA A  31                    
SITE     2 AC2 12 GLU A  81  LEU A  83  HIS A  84  ASP A  86                    
SITE     3 AC2 12 LEU A 134  ALA A 144  ASP A 145  HOH A2006                    
SITE     1 AC3 14 ILE C  10  GLU C  12  VAL C  18  ALA C  31                    
SITE     2 AC3 14 GLU C  81  PHE C  82  LEU C  83  HIS C  84                    
SITE     3 AC3 14 ASP C  86  GLN C 131  LEU C 134  ALA C 144                    
SITE     4 AC3 14 ASP C 145  HOH C2009                                          
SITE     1 AC4  4 MET B 189  LYS B 192  CYS B 193  ARG B 241                    
SITE     1 AC5  5 MET D 189  LYS D 192  CYS D 193  ARG D 241                    
SITE     2 AC5  5 ASP D 305                                                     
CRYST1   73.777  134.557  148.265  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      0.013554  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007432  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006745        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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