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Database: PDB
Entry: 4FKJ
LinkDB: 4FKJ
Original site: 4FKJ 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       13-JUN-12   4FKJ              
TITLE     CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH AMINOPYRAZOLE INHIBITOR 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYCLIN-DEPENDENT KINASE 2;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CELL DIVISION PROTEIN KINASE 2, P33 PROTEIN KINASE;         
COMPND   5 EC: 2.7.11.22;                                                       
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CDK2, CDKN2;                                                   
SOURCE   6 EXPRESSION_SYSTEM: TRICHOPLUSIA NI;                                  
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7111;                                       
SOURCE   8 EXPRESSION_SYSTEM_CELL_LINE: HIGH-FIVE;                              
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PFB1                                      
KEYWDS    ALPHA AND BETA PROTEIN (A+B), TRANSFERASE, TRANSFERASE-TRANSFERASE    
KEYWDS   2 INHIBITOR COMPLEX                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.N.KANG,J.A.STUCKEY                                                  
REVDAT   3   29-MAY-13 4FKJ    1       SEQADV                                   
REVDAT   2   22-MAY-13 4FKJ    1       SOURCE                                   
REVDAT   1   08-MAY-13 4FKJ    0                                                
JRNL        AUTH   Y.N.KANG,J.A.STUCKEY                                         
JRNL        TITL   CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH AMINOPYRAZOLE  
JRNL        TITL 2 INHIBITOR                                                    
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.63 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.1                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.63                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 42.89                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 34710                          
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)  : 0.181                          
REMARK   3   R VALUE            (WORKING SET)  : 0.180                          
REMARK   3   FREE R VALUE                      : 0.199                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.040                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1748                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 17                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.63                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.68                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 98.45                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2571                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2179                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2432                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2163                   
REMARK   3   BIN FREE R VALUE                        : 0.2458                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.41                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 139                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2227                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 30                                      
REMARK   3   SOLVENT ATOMS            : 172                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 33.72                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.59490                                             
REMARK   3    B22 (A**2) : -2.93430                                             
REMARK   3    B33 (A**2) : 3.52920                                              
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 COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.20                
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.09                
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.960                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.956                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2411   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3287   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 839    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 49     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 359    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2411   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 308    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 2945   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.03                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.26                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 16.30                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 9                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: {A|1 - 8}                                              
REMARK   3    ORIGIN FOR THE GROUP (A):   -6.9745   -6.0910  -40.5193           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1579 T22:    0.3040                                    
REMARK   3     T33:   -0.0621 T12:   -0.0331                                    
REMARK   3     T13:   -0.0824 T23:   -0.0541                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0000 L22:    0.1170                                    
REMARK   3     L33:    1.3781 L12:   -0.3998                                    
REMARK   3     L13:    0.6782 L23:   -0.3605                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0462 S12:    0.1023 S13:   -0.0682                     
REMARK   3     S21:   -0.0609 S22:   -0.0268 S23:    0.0380                     
REMARK   3     S31:    0.2064 S32:   -0.1536 S33:    0.0730                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {A|9 - 32}                                             
REMARK   3    ORIGIN FOR THE GROUP (A):   -4.0222   -6.2292  -34.6685           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1347 T22:   -0.0533                                    
REMARK   3     T33:   -0.0349 T12:   -0.0110                                    
REMARK   3     T13:   -0.0306 T23:   -0.0088                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    8.3155 L22:    2.5465                                    
REMARK   3     L33:    4.0078 L12:    0.7533                                    
REMARK   3     L13:   -2.9104 L23:    2.1000                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0379 S12:    0.4783 S13:   -0.3158                     
REMARK   3     S21:   -0.0772 S22:   -0.1603 S23:    0.3353                     
REMARK   3     S31:    0.0142 S32:   -0.3579 S33:    0.1223                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: {A|33 - 59}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -13.4983    1.4611  -22.8594           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0905 T22:    0.0882                                    
REMARK   3     T33:    0.0179 T12:    0.0184                                    
REMARK   3     T13:    0.0335 T23:    0.0333                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    3.5508 L22:    0.0000                                    
REMARK   3     L33:    1.0408 L12:    0.5354                                    
REMARK   3     L13:   -0.0264 L23:   -2.3678                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0215 S12:   -0.2357 S13:    0.0789                     
REMARK   3     S21:    0.2059 S22:    0.1439 S23:    0.0769                     
REMARK   3     S31:   -0.2161 S32:   -0.5009 S33:   -0.1224                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: {A|60 - 121}                                           
REMARK   3    ORIGIN FOR THE GROUP (A):    3.7364   -1.5949  -22.1715           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0511 T22:   -0.0485                                    
REMARK   3     T33:   -0.0543 T12:    0.0109                                    
REMARK   3     T13:    0.0045 T23:    0.0284                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.4812 L22:    0.8712                                    
REMARK   3     L33:    2.2563 L12:    0.2417                                    
REMARK   3     L13:    0.3829 L23:   -0.1139                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0382 S12:    0.1160 S13:    0.0268                     
REMARK   3     S21:   -0.0343 S22:   -0.0279 S23:    0.1402                     
REMARK   3     S31:    0.0769 S32:    0.0342 S33:    0.0662                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: {A|122 - 126}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   -6.6138    1.2259  -11.8454           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0320 T22:   -0.0120                                    
REMARK   3     T33:    0.0476 T12:    0.0358                                    
REMARK   3     T13:    0.0168 T23:    0.0121                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.0583 L22:    0.1444                                    
REMARK   3     L33:    0.2557 L12:   -1.4312                                    
REMARK   3     L13:    2.0764 L23:   -0.7499                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0533 S12:   -0.0319 S13:    0.2605                     
REMARK   3     S21:    0.0365 S22:    0.0168 S23:    0.2138                     
REMARK   3     S31:    0.0915 S32:   -0.0757 S33:   -0.0701                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: {A|127 - 150}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):    2.1809   -3.0855  -20.4418           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0049 T22:   -0.0077                                    
REMARK   3     T33:   -0.0385 T12:    0.0243                                    
REMARK   3     T13:   -0.0077 T23:    0.0424                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.1873 L22:    1.2671                                    
REMARK   3     L33:    4.3116 L12:    1.0880                                    
REMARK   3     L13:   -0.6484 L23:   -1.0320                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0117 S12:    0.2673 S13:    0.1669                     
REMARK   3     S21:   -0.1453 S22:    0.0824 S23:    0.0774                     
REMARK   3     S31:    0.0677 S32:   -0.0374 S33:   -0.0707                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: {A|151 - 243}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):    1.0342  -12.5763   -1.9922           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0089 T22:   -0.0425                                    
REMARK   3     T33:   -0.0534 T12:   -0.0169                                    
REMARK   3     T13:    0.0003 T23:    0.0095                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.5261 L22:    0.6376                                    
REMARK   3     L33:    1.0804 L12:    0.3780                                    
REMARK   3     L13:   -0.3878 L23:   -0.6893                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0692 S12:   -0.0616 S13:   -0.0845                     
REMARK   3     S21:   -0.0273 S22:   -0.0519 S23:    0.0303                     
REMARK   3     S31:    0.1308 S32:   -0.0105 S33:   -0.0173                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: {A|244 - 250}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   14.7809  -11.6157    3.2031           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0707 T22:    0.0555                                    
REMARK   3     T33:    0.0417 T12:   -0.0035                                    
REMARK   3     T13:   -0.0717 T23:   -0.0085                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.4688 L22:    0.0000                                    
REMARK   3     L33:    0.8120 L12:   -0.2893                                    
REMARK   3     L13:   -0.6663 L23:   -1.9028                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0500 S12:   -0.1081 S13:   -0.1082                     
REMARK   3     S21:   -0.0382 S22:   -0.0043 S23:   -0.0253                     
REMARK   3     S31:    0.0528 S32:   -0.0310 S33:   -0.0457                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: {A|251 - 298}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   12.7075   -0.1334   -7.4654           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0153 T22:   -0.0209                                    
REMARK   3     T33:   -0.0712 T12:   -0.0036                                    
REMARK   3     T13:    0.0051 T23:    0.0036                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3518 L22:    1.1702                                    
REMARK   3     L33:    0.8577 L12:    0.5523                                    
REMARK   3     L13:    0.2340 L23:   -0.0986                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0439 S12:    0.0209 S13:    0.0451                     
REMARK   3     S21:    0.0606 S22:   -0.0215 S23:   -0.0061                     
REMARK   3     S31:   -0.0172 S32:    0.2028 S33:   -0.0224                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4FKJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JUN-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB073013.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-OCT-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-G                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97856                            
REMARK 200  MONOCHROMATOR                  : DIAMOND [111]                      
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 34775                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.630                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.8                               
REMARK 200  DATA REDUNDANCY                : 6.800                              
REMARK 200  R MERGE                    (I) : 0.05300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.63                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.66                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 85.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.41400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 2R3I                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 39.45                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.03                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 15-20% PEG3350, 0.2M AMMONIUM ACETATE,   
REMARK 280  0.1M HEPES, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293.15K,     
REMARK 280  VAPOR DIFFUSION, SITTING DROP, PH 7.8                               
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       26.65050            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.12800            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.85650            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.12800            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.65050            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.85650            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
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 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ARG A    36                                                      
REMARK 465     LEU A    37                                                      
REMARK 465     ASP A    38                                                      
REMARK 465     THR A    39                                                      
REMARK 465     GLU A    40                                                      
REMARK 465     THR A    41                                                      
REMARK 465     GLU A    42                                                      
REMARK 465     GLY A    43                                                      
REMARK 465     VAL A    44                                                      
REMARK 465     PHE A   152                                                      
REMARK 465     GLY A   153                                                      
REMARK 465     VAL A   154                                                      
REMARK 465     PRO A   155                                                      
REMARK 465     VAL A   156                                                      
REMARK 465     ARG A   157                                                      
REMARK 465     THR A   158                                                      
REMARK 465     TYR A   159                                                      
REMARK 465     THR A   160                                                      
REMARK 465     HIS A   161                                                      
REMARK 465     GLU A   162                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ACE A   0    CH3                                                 
REMARK 470     GLU A  73    CG   CD   OE1  OE2                                  
REMARK 470     ASN A  74    CG   OD1  ND2                                       
REMARK 470     LYS A 178    CG   CD   CE   NZ                                   
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    ARG A 126      -18.87     81.47                                   
REMARK 500    TYR A 179       61.65   -116.34                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 11K A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 302                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4EK3   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF APO CDK2                                        
REMARK 900 RELATED ID: 4EK4   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH AMINOPYRAZOLE          
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 4EK5   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH AMINOPYRAZOLE          
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 4EK6   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH AMINOPYRAZOLE          
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 4EK8   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH                        
REMARK 900 THIAZOLYLPYRIMIDINE INHIBITOR                                        
REMARK 900 RELATED ID: 4FKG   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH AMINOPYRAZOLE          
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 4FKI   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH AMINOPYRAZOLE          
REMARK 900 INHIBITOR                                                            
DBREF  4FKJ A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 4FKJ ACE A    0  UNP  P24941              ACETYLATION                    
SEQRES   1 A  299  ACE MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU          
SEQRES   2 A  299  GLY THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU          
SEQRES   3 A  299  THR GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG LEU ASP          
SEQRES   4 A  299  THR GLU THR GLU GLY VAL PRO SER THR ALA ILE ARG GLU          
SEQRES   5 A  299  ILE SER LEU LEU LYS GLU LEU ASN HIS PRO ASN ILE VAL          
SEQRES   6 A  299  LYS LEU LEU ASP VAL ILE HIS THR GLU ASN LYS LEU TYR          
SEQRES   7 A  299  LEU VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS LYS PHE          
SEQRES   8 A  299  MET ASP ALA SER ALA LEU THR GLY ILE PRO LEU PRO LEU          
SEQRES   9 A  299  ILE LYS SER TYR LEU PHE GLN LEU LEU GLN GLY LEU ALA          
SEQRES  10 A  299  PHE CYS HIS SER HIS ARG VAL LEU HIS ARG ASP LEU LYS          
SEQRES  11 A  299  PRO GLN ASN LEU LEU ILE ASN THR GLU GLY ALA ILE LYS          
SEQRES  12 A  299  LEU ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY VAL PRO          
SEQRES  13 A  299  VAL ARG THR TYR THR HIS GLU VAL VAL THR LEU TRP TYR          
SEQRES  14 A  299  ARG ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR TYR SER          
SEQRES  15 A  299  THR ALA VAL ASP ILE TRP SER LEU GLY CYS ILE PHE ALA          
SEQRES  16 A  299  GLU MET VAL THR ARG ARG ALA LEU PHE PRO GLY ASP SER          
SEQRES  17 A  299  GLU ILE ASP GLN LEU PHE ARG ILE PHE ARG THR LEU GLY          
SEQRES  18 A  299  THR PRO ASP GLU VAL VAL TRP PRO GLY VAL THR SER MET          
SEQRES  19 A  299  PRO ASP TYR LYS PRO SER PHE PRO LYS TRP ALA ARG GLN          
SEQRES  20 A  299  ASP PHE SER LYS VAL VAL PRO PRO LEU ASP GLU ASP GLY          
SEQRES  21 A  299  ARG SER LEU LEU SER GLN MET LEU HIS TYR ASP PRO ASN          
SEQRES  22 A  299  LYS ARG ILE SER ALA LYS ALA ALA LEU ALA HIS PRO PHE          
SEQRES  23 A  299  PHE GLN ASP VAL THR LYS PRO VAL PRO HIS LEU ARG LEU          
HET    ACE  A   0       2                                                       
HET    11K  A 301      26                                                       
HET    ACT  A 302       4                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     11K N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-[4-(2-PYRROLIDIN-1-          
HETNAM   2 11K  YLETHOXY)PHENYL]ACETAMIDE                                       
HETNAM     ACT ACETATE ION                                                      
FORMUL   1  ACE    C2 H4 O                                                      
FORMUL   2  11K    C20 H26 N4 O2                                                
FORMUL   3  ACT    C2 H3 O2 1-                                                  
FORMUL   4  HOH   *172(H2 O)                                                    
HELIX    1   1 SER A   46  LYS A   56  1                                  11    
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 LYS A  129  GLN A  131  5                                   3    
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  ALA A  282  1                                   7    
HELIX   12  12 HIS A  283  GLN A  287  5                                   5    
SHEET    1   A 5 PHE A   4  GLU A  12  0                                        
SHEET    2   A 5 VAL A  17  ASN A  23 -1  O  LYS A  20   N  GLU A   8           
SHEET    3   A 5 VAL A  29  ILE A  35 -1  O  LEU A  32   N  TYR A  19           
SHEET    4   A 5 LYS A  75  GLU A  81 -1  O  LEU A  76   N  ILE A  35           
SHEET    5   A 5 LEU A  66  THR A  72 -1  N  ILE A  70   O  TYR A  77           
SHEET    1   B 3 GLN A  85  ASP A  86  0                                        
SHEET    2   B 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
SHEET    3   B 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
LINK         C   ACE A   0                 N   MET A   1     1555   1555  1.34  
CISPEP   1 PRO A  253    PRO A  254          0         7.70                     
SITE     1 AC1 10 GLU A   8  LYS A   9  ILE A  10  ALA A  31                    
SITE     2 AC1 10 GLU A  81  PHE A  82  LEU A  83  HIS A  84                    
SITE     3 AC1 10 LEU A 134  HOH A 488                                          
SITE     1 AC2  5 THR A 137  GLU A 138  GLU A 257  SER A 261                    
SITE     2 AC2  5 HOH A 485                                                     
CRYST1   53.301   71.713   72.256  90.00  90.00  90.00 P 21 21 21    4          
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      0.018761  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013944  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013840        0.00000                         
HETATM    1  C   ACE A   0     -14.183  -2.122 -39.336  1.00 49.57           C  
HETATM    2  O   ACE A   0     -13.164  -1.559 -39.761  1.00 48.24           O  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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