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Database: PDB
Entry: 4FKS
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HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       13-JUN-12   4FKS              
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 INHIBITOR       
KEYWDS   2 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.N.KANG,J.A.STUCKEY                                                  
REVDAT   2   22-MAY-13 4FKS    1       SOURCE                                   
REVDAT   1   08-MAY-13 4FKS    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.    1.55 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) : 1.55                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.58                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 40881                          
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)  : 0.171                          
REMARK   3   R VALUE            (WORKING SET)  : 0.170                          
REMARK   3   FREE R VALUE                      : 0.183                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.030                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 2055                           
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               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.54                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.58                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 98.72                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2650                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1807                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2521                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1794                   
REMARK   3   BIN FREE R VALUE                        : 0.2061                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.87                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 129                      
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            : 2166                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 28                                      
REMARK   3   SOLVENT ATOMS            : 195                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 31.47                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.98690                                             
REMARK   3    B22 (A**2) : -4.29790                                             
REMARK   3    B33 (A**2) : 5.28480                                              
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) : 0.17                
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      : 0.956                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.955                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 4690   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 8531   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1304   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 46     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 731    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 4690   ; 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   : 5409   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.08                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.78                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 2.88                     
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 7                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: {A|1 - 23}                                             
REMARK   3    ORIGIN FOR THE GROUP (A):   -4.5507   -7.7069  -35.6549           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1551 T22:   -0.0581                                    
REMARK   3     T33:   -0.0408 T12:   -0.0619                                    
REMARK   3     T13:   -0.0304 T23:   -0.0182                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    8.2156 L22:    4.4310                                    
REMARK   3     L33:    2.9710 L12:    0.3185                                    
REMARK   3     L13:   -0.2480 L23:    0.6255                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0695 S12:    0.3341 S13:   -0.3350                     
REMARK   3     S21:    0.0340 S22:   -0.1271 S23:    0.3730                     
REMARK   3     S31:    0.3576 S32:   -0.2638 S33:    0.1966                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {A|24 - 35}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   -6.1320   -3.2660  -35.4392           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0246 T22:    0.0452                                    
REMARK   3     T33:    0.0504 T12:   -0.0159                                    
REMARK   3     T13:   -0.0280 T23:    0.0113                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    4.5212 L22:    0.0001                                    
REMARK   3     L33:    0.5033 L12:   -1.6447                                    
REMARK   3     L13:    2.5270 L23:   -0.0644                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0398 S12:    0.2050 S13:    0.0011                     
REMARK   3     S21:   -0.0791 S22:   -0.1667 S23:    0.2861                     
REMARK   3     S31:    0.0683 S32:   -0.1871 S33:    0.1269                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: {A|45 - 60}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -13.1962    4.0249  -21.6987           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0612 T22:    0.0202                                    
REMARK   3     T33:    0.0302 T12:    0.0436                                    
REMARK   3     T13:   -0.0093 T23:    0.0664                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.4302 L22:    0.0000                                    
REMARK   3     L33:    0.3055 L12:    2.7851                                    
REMARK   3     L13:   -0.6524 L23:   -0.6481                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0020 S12:   -0.1139 S13:    0.1434                     
REMARK   3     S21:    0.0672 S22:    0.1004 S23:    0.0435                     
REMARK   3     S31:   -0.0992 S32:   -0.3941 S33:   -0.0984                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: {A|61 - 137}                                           
REMARK   3    ORIGIN FOR THE GROUP (A):    3.3288   -1.8557  -20.9288           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0495 T22:   -0.0524                                    
REMARK   3     T33:   -0.0258 T12:    0.0223                                    
REMARK   3     T13:    0.0058 T23:    0.0363                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.1285 L22:    0.8811                                    
REMARK   3     L33:    2.4213 L12:    0.2326                                    
REMARK   3     L13:    0.3887 L23:   -0.0644                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0421 S12:    0.1233 S13:    0.0462                     
REMARK   3     S21:   -0.0532 S22:   -0.0048 S23:    0.1592                     
REMARK   3     S31:    0.0046 S32:    0.0502 S33:    0.0469                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: {A|138 - 150}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   -0.7502   -0.3846  -19.7411           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0114 T22:   -0.0092                                    
REMARK   3     T33:    0.0138 T12:    0.0236                                    
REMARK   3     T13:   -0.0255 T23:    0.0529                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.9739 L22:    0.4198                                    
REMARK   3     L33:    2.0913 L12:    0.6666                                    
REMARK   3     L13:    1.1160 L23:   -0.1036                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0279 S12:    0.0071 S13:   -0.0112                     
REMARK   3     S21:   -0.2212 S22:    0.0139 S23:    0.2058                     
REMARK   3     S31:   -0.0946 S32:   -0.2254 S33:   -0.0418                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: {A|163 - 271}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):    4.0925  -10.8969   -1.6332           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0036 T22:   -0.0298                                    
REMARK   3     T33:   -0.0171 T12:   -0.0132                                    
REMARK   3     T13:    0.0034 T23:    0.0186                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.4826 L22:    0.6127                                    
REMARK   3     L33:    0.9022 L12:    0.4105                                    
REMARK   3     L13:   -0.2911 L23:   -0.3453                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.1365 S12:   -0.1147 S13:   -0.0746                     
REMARK   3     S21:    0.0400 S22:   -0.1045 S23:   -0.0094                     
REMARK   3     S31:    0.1062 S32:    0.0292 S33:   -0.0320                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: {A|272 - 296}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   12.2612    4.4998   -9.8207           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0178 T22:   -0.0245                                    
REMARK   3     T33:   -0.0379 T12:   -0.0029                                    
REMARK   3     T13:   -0.0010 T23:    0.0173                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.6126 L22:    2.0012                                    
REMARK   3     L33:    2.0702 L12:    0.7847                                    
REMARK   3     L13:   -0.3703 L23:    0.2509                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.1218 S12:   -0.0733 S13:    0.2492                     
REMARK   3     S21:    0.0167 S22:   -0.0138 S23:    0.0790                     
REMARK   3     S31:   -0.2062 S32:    0.3036 S33:   -0.1079                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4FKS 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 RCSB073022.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-MAR-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   : 40941                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.550                              
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     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 6.800                              
REMARK 200  R MERGE                    (I) : 0.04500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 16.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.55                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.58                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.35300                            
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 39.02                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.02                     
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                                                              
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       26.59500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.22150            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.59850            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.22150            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.59500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.59850            
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     ALA A   151                                                      
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 465     ARG A   297                                                      
REMARK 465     LEU A   298                                                      
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     GLN A   5    CG   CD   OE1  NE2                                  
REMARK 470     LYS A   9    CG   CD   CE   NZ                                   
REMARK 470     GLU A  12    CG   CD   OE1  OE2                                  
REMARK 470     TYR A  15    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     LEU A  25    CG   CD1  CD2                                       
REMARK 470     LEU A  54    CG   CD1  CD2                                       
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     LEU A  96    CG   CD1  CD2                                       
REMARK 470     LYS A 178    CG   CD   CE   NZ                                   
REMARK 470     HIS A 295    CG   ND1  CD2  CE1  NE2                             
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   HZ3  LYS A   237     O    HOH A   595              1.45            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    GLU A  12       72.90   -110.34                                   
REMARK 500    LEU A  25       58.50   -109.25                                   
REMARK 500    THR A  26      -22.83    159.00                                   
REMARK 500    ARG A 126      -16.68     81.27                                   
REMARK 500    ASP A 127       47.60   -142.34                                   
REMARK 500    TYR A 179       58.68   -114.84                                   
REMARK 500    PRO A 254       40.74   -104.94                                   
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 46K 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: 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: 4FKR   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CDK2 IN COMPLEX WITH OXINDOLE               
REMARK 900 INHIBITOR                                                            
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  4FKS A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 4FKS 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    46K  A 301      42                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     46K N-[(4-{[(Z)-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-             
HETNAM   2 46K  E]INDOL-8-YLIDENE)METHYL]AMINO}PHENYL)                          
HETNAM   3 46K  SULFONYL]ACETAMIDE                                              
FORMUL   1  ACE    C2 H4 O                                                      
FORMUL   2  46K    C18 H14 N4 O4 S2                                             
FORMUL   3  HOH   *195(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  1.33  
CISPEP   1 PRO A  253    PRO A  254          0         6.28                     
SITE     1 AC1 15 ILE A  10  ALA A  31  LYS A  33  PHE A  80                    
SITE     2 AC1 15 GLU A  81  PHE A  82  LEU A  83  HIS A  84                    
SITE     3 AC1 15 GLN A  85  ASP A  86  LYS A  89  LEU A 134                    
SITE     4 AC1 15 ASP A 145  HOH A 591  HOH A 592                               
CRYST1   53.190   71.197   72.443  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      0.018801  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014046  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013804        0.00000                         
HETATM    1  C   ACE A   0     -14.367  -2.025 -39.411  1.00 46.24           C  
HETATM    2  O   ACE A   0     -13.355  -1.466 -39.837  1.00 44.84           O  
HETATM    3  CH3 ACE A   0     -15.659  -1.236 -39.196  1.00 47.98           C  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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