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Database: PDB
Entry: 4FKI
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HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       13-JUN-12   4FKI              
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   2   22-MAY-13 4FKI    1       SOURCE                                   
REVDAT   1   08-MAY-13 4FKI    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.    1.60 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) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 36.84                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 37134                          
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)  : 0.175                          
REMARK   3   R VALUE            (WORKING SET)  : 0.174                          
REMARK   3   FREE R VALUE                      : 0.198                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.990                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1853                           
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               : 19                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.60                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.64                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.55                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2772                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1829                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2644                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1813                   
REMARK   3   BIN FREE R VALUE                        : 0.2159                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.62                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 128                      
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            : 2281                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 23                                      
REMARK   3   SOLVENT ATOMS            : 190                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 30.85                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.02420                                              
REMARK   3    B22 (A**2) : -4.63450                                             
REMARK   3    B33 (A**2) : 2.61030                                              
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) : 0.19                
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      : 0.959                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.954                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2775   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3980   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1262   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 49     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 400    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2775   ; 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   : 325    ; 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   : 3334   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.011                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.01                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.56                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 2.84                     
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 5                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: {A|0 - 36}                                             
REMARK   3    ORIGIN FOR THE GROUP (A):    5.1899   -6.4685   35.2180           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1096 T22:   -0.0120                                    
REMARK   3     T33:   -0.0040 T12:    0.0199                                    
REMARK   3     T13:   -0.0412 T23:    0.0053                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    8.3155 L22:    3.7805                                    
REMARK   3     L33:    3.2165 L12:    0.1067                                    
REMARK   3     L13:   -1.7663 L23:    0.4833                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0274 S12:   -0.5407 S13:   -0.5006                     
REMARK   3     S21:    0.1374 S22:   -0.0645 S23:   -0.4228                     
REMARK   3     S31:    0.1711 S32:    0.3301 S33:    0.0919                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {A|45 - 137}                                           
REMARK   3    ORIGIN FOR THE GROUP (A):   -0.3754   -0.8996   21.4650           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0516 T22:   -0.0423                                    
REMARK   3     T33:   -0.0167 T12:   -0.0160                                    
REMARK   3     T13:    0.0027 T23:   -0.0375                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.5946 L22:    0.7207                                    
REMARK   3     L33:    2.0679 L12:   -0.2690                                    
REMARK   3     L13:    0.4353 L23:    0.1539                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0444 S12:   -0.1016 S13:    0.0979                     
REMARK   3     S21:    0.0427 S22:    0.0018 S23:   -0.1555                     
REMARK   3     S31:    0.0044 S32:   -0.0045 S33:    0.0426                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: {A|138 - 153}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):    2.1206   -1.3742   20.0409           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0343 T22:    0.0025                                    
REMARK   3     T33:    0.0033 T12:   -0.0162                                    
REMARK   3     T13:   -0.0158 T23:   -0.0542                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3683 L22:    0.0000                                    
REMARK   3     L33:    3.5103 L12:    0.1287                                    
REMARK   3     L13:    0.6762 L23:    0.1106                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0263 S12:    0.0421 S13:   -0.0049                     
REMARK   3     S21:    0.1481 S22:   -0.0290 S23:   -0.0965                     
REMARK   3     S31:   -0.0667 S32:    0.3060 S33:    0.0028                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: {A|157 - 241}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   -0.3046  -12.6264    3.6369           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0040 T22:   -0.0484                                    
REMARK   3     T33:   -0.0371 T12:    0.0162                                    
REMARK   3     T13:    0.0058 T23:   -0.0079                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.5230 L22:    0.5268                                    
REMARK   3     L33:    0.7943 L12:   -0.2828                                    
REMARK   3     L13:   -0.0785 L23:    0.5762                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.1021 S12:    0.0524 S13:   -0.0713                     
REMARK   3     S21:    0.0301 S22:   -0.0562 S23:   -0.0480                     
REMARK   3     S31:    0.1359 S32:    0.0270 S33:   -0.0459                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: {A|242 - 298}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -12.5989   -2.4502    5.1786           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0025 T22:    0.0023                                    
REMARK   3     T33:   -0.0367 T12:    0.0005                                    
REMARK   3     T13:    0.0119 T23:   -0.0044                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.5248 L22:    0.8031                                    
REMARK   3     L33:    0.6238 L12:   -0.6706                                    
REMARK   3     L13:    0.4238 L23:    0.1317                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0954 S12:   -0.0049 S13:    0.0011                     
REMARK   3     S21:   -0.1131 S22:   -0.0651 S23:    0.0395                     
REMARK   3     S31:   -0.0424 S32:   -0.1926 S33:   -0.0302                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4FKI 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 RCSB073012.                                      
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   : 37210                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
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     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 7.200                              
REMARK 200  R MERGE                    (I) : 0.05100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.63                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.43900                            
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   (%): 39.49                                     
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  PH 7.8, VAPOR DIFFUSION, SITTING DROP                               
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       26.71300            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.15500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.78300            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.15500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.71300            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.78300            
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     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     VAL A   154                                                      
REMARK 465     PRO A   155                                                      
REMARK 465     VAL A   156                                                      
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     GLU A   2    CG   CD   OE1  OE2                                  
REMARK 470     GLU A  12    CG   CD   OE1  OE2                                  
REMARK 470     ARG A  36    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     SER A  46    OG                                                  
REMARK 470     THR A  72    OG1  CG2                                            
REMARK 470     GLU A  73    CG   CD   OE1  OE2                                  
REMARK 470     ASN A  74    CG   OD1  ND2                                       
REMARK 470     LYS A  75    CG   CD   CE   NZ                                   
REMARK 470     THR A 160    OG1  CG2                                            
REMARK 470     LYS A 178    CG   CD   CE   NZ                                   
REMARK 470     ARG A 297    CG   CD   NE   CZ   NH1  NH2                        
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     LYS A    6   CE   NZ                                             
REMARK 480     GLU A   51   CD   OE1  OE2                                       
REMARK 480     ARG A  150   CZ   NH1  NH2                                       
REMARK 480     LYS A  242   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      -16.53     82.47                                   
REMARK 500    ASP A 127       47.50   -141.49                                   
REMARK 500    TYR A 179       66.65   -115.27                                   
REMARK 500    PRO A 254       42.23   -106.80                                   
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 09K A 301                 
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: 4FKJ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FKL   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FKO   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FKP   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FKQ   RELATED DB: NDB                                   
REMARK 900 RELATED ID: 4FKR   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FKS   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FKT   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FKU   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FKV   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FKW   RELATED DB: PDB                                   
DBREF  4FKI A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 4FKI 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       3                                                       
HET    09K  A 301      23                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     09K N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)-2-[4-                          
HETNAM   2 09K  (TRIFLUOROMETHOXY)PHENYL]ACETAMIDE                              
FORMUL   1  ACE    C2 H4 O                                                      
FORMUL   2  09K    C15 H14 F3 N3 O2                                             
FORMUL   3  HOH   *190(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 GLY A  147  GLY A  153  1                                   7    
HELIX    6   6 ALA A  170  LEU A  175  1                                   6    
HELIX    7   7 THR A  182  ARG A  199  1                                  18    
HELIX    8   8 SER A  207  GLY A  220  1                                  14    
HELIX    9   9 GLY A  229  MET A  233  5                                   5    
HELIX   10  10 ASP A  247  VAL A  252  1                                   6    
HELIX   11  11 ASP A  256  LEU A  267  1                                  12    
HELIX   12  12 SER A  276  ALA A  282  1                                   7    
HELIX   13  13 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  1.33  
CISPEP   1 PRO A  253    PRO A  254          0         7.67                     
SITE     1 AC1 14 GLU A   8  LYS A   9  ILE A  10  ALA A  31                    
SITE     2 AC1 14 GLU A  81  PHE A  82  LEU A  83  HIS A  84                    
SITE     3 AC1 14 LYS A  89  LEU A 134  HOH A 424  HOH A 471                    
SITE     4 AC1 14 HOH A 487  HOH A 578                                          
CRYST1   53.426   71.566   72.310  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      0.018717  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013973  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013829        0.00000                         
HETATM    1  C   ACE A   0      14.289  -2.014  39.647  1.00 52.79           C  
ANISOU    1  C   ACE A   0     4358   8598   7101   -262  -1319   -555       C  
HETATM    2  O   ACE A   0      13.234  -1.472  39.992  1.00 52.24           O  
ANISOU    2  O   ACE A   0     4475   8551   6822   -347  -1310   -676       O  
HETATM    3  CH3 ACE A   0      15.592  -1.216  39.563  1.00 56.05           C  
ANISOU    3  CH3 ACE A   0     4483   9056   7758   -420  -1318   -793       C  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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