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Database: PDB
Entry: 4FKR
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Original site: 4FKR 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       13-JUN-12   4FKR              
TITLE     CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH OXINDOLE 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 4FKR    1       SOURCE                                   
REVDAT   1   08-MAY-13 4FKR    0                                                
JRNL        AUTH   Y.N.KANG,J.A.STUCKEY                                         
JRNL        TITL   CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH OXINDOLE       
JRNL        TITL 2 INHIBITOR                                                    
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 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) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 22152                          
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)  : 0.176                          
REMARK   3   R VALUE            (WORKING SET)  : 0.174                          
REMARK   3   FREE R VALUE                      : 0.213                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.060                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1121                           
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               : 11                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.90                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.99                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 97.89                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2852                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1840                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2713                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1823                   
REMARK   3   BIN FREE R VALUE                        : 0.2163                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.87                     
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            : 2240                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 32                                      
REMARK   3   SOLVENT ATOMS            : 184                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 26.36                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.12610                                              
REMARK   3    B22 (A**2) : -2.65820                                             
REMARK   3    B33 (A**2) : 0.53210                                              
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) : 0.15                
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      : 0.948                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.935                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2453   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3356   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1136   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 50     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 369    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2453   ; 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   : 315    ; 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   : 3006   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.012                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.03                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.79                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 2.83                     
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 7                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: {A|0 - 37}                                             
REMARK   3    ORIGIN FOR THE GROUP (A):  -19.3089  -16.5111  -11.7295           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0851 T22:   -0.0099                                    
REMARK   3     T33:    0.0642 T12:   -0.0255                                    
REMARK   3     T13:    0.0383 T23:   -0.0595                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3457 L22:    0.0294                                    
REMARK   3     L33:    0.0662 L12:    0.4891                                    
REMARK   3     L13:    0.1253 L23:    0.6215                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0018 S12:   -0.0005 S13:   -0.0269                     
REMARK   3     S21:    0.0212 S22:    0.0199 S23:    0.0120                     
REMARK   3     S31:   -0.0013 S32:   -0.0228 S33:   -0.0218                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {A|45 - 75}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -24.2325   -6.2028  -21.2987           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0302 T22:    0.0045                                    
REMARK   3     T33:    0.0218 T12:   -0.0061                                    
REMARK   3     T13:   -0.0535 T23:   -0.0421                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.5811 L22:    0.0026                                    
REMARK   3     L33:    0.0000 L12:   -0.1148                                    
REMARK   3     L13:    0.1301 L23:    0.3310                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0022 S12:   -0.0013 S13:   -0.0091                     
REMARK   3     S21:    0.0014 S22:    0.0180 S23:    0.0453                     
REMARK   3     S31:   -0.0081 S32:   -0.0291 S33:   -0.0158                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: {A|76 - 137}                                           
REMARK   3    ORIGIN FOR THE GROUP (A):   -7.6707   -1.2389  -15.5688           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0019 T22:   -0.0610                                    
REMARK   3     T33:   -0.0248 T12:    0.0058                                    
REMARK   3     T13:   -0.0200 T23:   -0.0256                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.7455 L22:    2.3684                                    
REMARK   3     L33:    0.3760 L12:    0.1994                                    
REMARK   3     L13:   -0.3135 L23:    0.1548                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0106 S12:    0.0759 S13:   -0.0732                     
REMARK   3     S21:    0.0182 S22:    0.0076 S23:   -0.0707                     
REMARK   3     S31:    0.0297 S32:   -0.0737 S33:   -0.0182                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: {A|138 - 150}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -14.5116   -1.5685  -17.6562           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0253 T22:   -0.0336                                    
REMARK   3     T33:    0.0170 T12:    0.0000                                    
REMARK   3     T13:    0.0006 T23:   -0.0757                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0681 L22:    0.2334                                    
REMARK   3     L33:    0.0000 L12:    0.3395                                    
REMARK   3     L13:   -0.2009 L23:    0.2333                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0003 S12:    0.0006 S13:   -0.0015                     
REMARK   3     S21:   -0.0056 S22:    0.0054 S23:    0.0093                     
REMARK   3     S31:    0.0170 S32:   -0.0193 S33:   -0.0057                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: {A|151 - 241}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -12.9555   15.4963   -5.8874           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0168 T22:   -0.0458                                    
REMARK   3     T33:   -0.0284 T12:   -0.0074                                    
REMARK   3     T13:    0.0195 T23:   -0.0123                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.7945 L22:    1.2045                                    
REMARK   3     L33:    0.5547 L12:   -0.5108                                    
REMARK   3     L13:   -0.4832 L23:    0.4867                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0279 S12:   -0.0598 S13:    0.0207                     
REMARK   3     S21:    0.1033 S22:    0.0105 S23:    0.0497                     
REMARK   3     S31:    0.0457 S32:   -0.0207 S33:   -0.0383                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: {A|242 - 248}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   -2.2644   24.1323   -3.4935           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0100 T22:    0.0122                                    
REMARK   3     T33:    0.0014 T12:   -0.0612                                    
REMARK   3     T13:   -0.0119 T23:   -0.0137                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.1629 L22:    0.0080                                    
REMARK   3     L33:    0.0000 L12:    0.2612                                    
REMARK   3     L13:    0.1198 L23:    0.2716                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0009 S12:   -0.0081 S13:    0.0047                     
REMARK   3     S21:    0.0043 S22:   -0.0031 S23:   -0.0016                     
REMARK   3     S31:   -0.0031 S32:    0.0005 S33:    0.0022                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: {A|249 - 298}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   -0.3090   11.4121  -17.1204           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0083 T22:   -0.0761                                    
REMARK   3     T33:    0.0183 T12:   -0.0005                                    
REMARK   3     T13:    0.0152 T23:    0.0092                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0861 L22:    0.7736                                    
REMARK   3     L33:    1.1239 L12:    0.2251                                    
REMARK   3     L13:   -0.0416 L23:   -0.1410                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0106 S12:   -0.0054 S13:    0.0150                     
REMARK   3     S21:   -0.0205 S22:   -0.0529 S23:   -0.1117                     
REMARK   3     S31:   -0.0521 S32:   -0.0029 S33:    0.0423                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4FKR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-JUN-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB073021.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 07-JUL-10                          
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   : 23943                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.850                              
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     (%) : 97.7                               
REMARK 200  DATA REDUNDANCY                : 7.100                              
REMARK 200  R MERGE                    (I) : 0.08500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.7000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.88                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.39900                            
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   (%): 39.94                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.05                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 15-20% PEG3350, 0.2M AMMONIUM ACETATE,   
REMARK 280  0.1M HEPES, PH 7.8, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE      
REMARK 280  293.15K                                                             
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       26.79050            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.06400            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       36.03700            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.06400            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.79050            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       36.03700            
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     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 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   2    CG   CD   OE1  OE2                                  
REMARK 470     TYR A  15    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     ARG A  36    CG   CD   NE   CZ   NH1  NH2                        
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     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    ASN A  74       18.82     59.21                                   
REMARK 500    ARG A 126      -19.26     79.68                                   
REMARK 500    ASP A 145       36.01     81.89                                   
REMARK 500    TYR A 179       61.98   -116.48                                   
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 45K A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL 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                                                            
REMARK 900 RELATED ID: 4FKJ   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH AMINOPYRAZOLE          
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 4FKL   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH                        
REMARK 900 THIAZOLYLPYRIMIDINE INHIBITOR                                        
REMARK 900 RELATED ID: 4FKO   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH                        
REMARK 900 THIAZOLYLPYRIMIDINE INHIBITOR                                        
REMARK 900 RELATED ID: 4FKP   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH OXINDOLE               
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 4FKQ   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH OXINDOLE               
REMARK 900 INHIBITOR                                                            
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  4FKR A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 4FKR 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    45K  A 301      26                                                       
HET    GOL  A 302       6                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     45K (8Z)-8-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIOPHEN-5-             
HETNAM   2 45K  YL)AMINO]METHYLIDENE}-6,8-DIHYDRO-7H-[1,3]THIAZOLO[5,           
HETNAM   3 45K  4-E]INDOL-7-ONE                                                 
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   1  ACE    C2 H4 O                                                      
FORMUL   2  45K    C18 H13 N3 O3 S2                                             
FORMUL   3  GOL    C3 H8 O3                                                     
FORMUL   4  HOH   *184(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 GLY A  16  ASN A  23 -1  O  LYS A  20   N  VAL A   7           
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  PHE A  80   N  ALA A  31           
SHEET    5   A 5 LEU A  66  THR A  72 -1  N  ASP A  68   O  VAL A  79           
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         9.52                     
SITE     1 AC1 13 ILE A  10  ALA A  31  LYS A  33  PHE A  80                    
SITE     2 AC1 13 GLU A  81  PHE A  82  LEU A  83  HIS A  84                    
SITE     3 AC1 13 GLN A  85  ASP A  86  LYS A  89  LEU A 134                    
SITE     4 AC1 13 ASP A 145                                                     
SITE     1 AC2  8 ASN A 136  THR A 137  GLU A 138  GLU A 257                    
SITE     2 AC2  8 ARG A 260  SER A 261  HOH A 442  HOH A 509                    
CRYST1   53.581   72.074   72.128  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      0.018663  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013875  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013864        0.00000                         
HETATM    1  C   ACE A   0     -27.846 -21.106 -16.165  1.00 50.48           C  
ANISOU    1  C   ACE A   0     5512   6503   7165   -243    479   -704       C  
HETATM    2  O   ACE A   0     -26.797 -21.369 -16.763  1.00 50.53           O  
ANISOU    2  O   ACE A   0     5497   6519   7185   -253    473   -700       O  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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