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Database: PDB
Entry: 1H01
LinkDB: 1H01
Original site: 1H01 
HEADER    TRANSFERASE                             10-JUN-02   1H01              
TITLE     CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4-BIS ANILINO                 
TITLE    2 PYRIMIDINE CDK4 INHIBITOR                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYCLIN-DEPENDENT KINASE 2;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: P33 PROTEIN KINASE, CELL DIVISION PROTEIN KINASE 2;         
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 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: SF9;                                       
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS                           
KEYWDS    SERINE/THREONINE-PROTEIN KINASE, MITOSIS, TRANSFERASE                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.A.BREAULT,R.P.A.ELLSTON,S.GREEN,S.R.JAMES,P.J.JEWSBURY,             
AUTHOR   2 C.J.MIDGLEY,C.A.MINSHULL,R.A.PAUPTIT,J.A.TUCKER,J.E.PEASE            
REVDAT   4   19-OCT-11 1H01    1       COMPND REMARK HET    HETNAM              
REVDAT   4 2                           HETSYN FORMUL SITE   VERSN               
REVDAT   3   24-FEB-09 1H01    1       VERSN                                    
REVDAT   2   04-SEP-03 1H01    1       JRNL                                     
REVDAT   1   11-JUL-03 1H01    0                                                
JRNL        AUTH   J.F.BEATTIE,G.A.BREAULT,R.P.A.ELLSTON,S.GREEN,               
JRNL        AUTH 2 P.J.JEWSBURY,C.J.MIDGLEY,R.T.NAVEN,C.A.MINSHULL,             
JRNL        AUTH 3 R.A.PAUPTIT,J.A.TUCKER,J.E.PEASE                             
JRNL        TITL   CYCLIN-DEPENDENT KINASE 4 INHIBITORS AS A                    
JRNL        TITL 2 TREATMENT FOR CANCER. PART 1: IDENTIFICATION AND             
JRNL        TITL 3 OPTIMISATION OF SUBSTITUTED 4,6-BIS ANILINO                  
JRNL        TITL 4 PYRIMIDINES                                                  
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  13  2955 2003              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   12941311                                                     
JRNL        DOI    10.1016/S0960-894X(03)00202-6                                
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   U.SCHULZE-GAHMEN,H.DE BONDT,S.-H.KIM                         
REMARK   1  TITL   HIGH-RESOLUTION CRYSTAL STRUCTURES OF HUMAN                  
REMARK   1  TITL 2 CYCLIN-DEPENDENT KINASE 2 WITH AND WITHOUT ATP:              
REMARK   1  TITL 3 BOUND WATERS AND NATURAL LIGAND AS A GUIDE FOR               
REMARK   1  TITL 4 INHIBITOR DESIGN                                             
REMARK   1  REF    J.MED.CHEM.                   V.  39  4540 1996              
REMARK   1  REFN                   ISSN 0022-2623                               
REMARK   1  PMID   8917641                                                      
REMARK   1  DOI    10.1021/JM960402A                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.79 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX 2000.1                                           
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,MOLECULAR                  
REMARK   3               : SIMULATIONS (BADGER,BERARD,KUMAR,SZALMA,             
REMARK   3               : YIP,DZAKULA)                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.79                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 31.77                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1343768.89                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.000000                       
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 93.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 24527                          
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) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.190                           
REMARK   3   FREE R VALUE                     : 0.219                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 1221                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : NULL                 
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE                    (NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : NULL                 
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : NULL                 
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : NULL                 
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.79                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.90                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 75.8                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 3126                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.252                        
REMARK   3   BIN FREE R VALUE                    : 0.304                        
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.1                          
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 168                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.023                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2334                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 84                                      
REMARK   3   SOLVENT ATOMS            : 243                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 13.7                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 18.8                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.04                                                 
REMARK   3    B22 (A**2) : -0.19                                                
REMARK   3    B33 (A**2) : -0.86                                                
REMARK   3    B12 (A**2) : 0.00                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.19                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.11                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 25.00                           
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.22                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.17                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.006                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.2                             
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.5                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.77                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.33  ; 1.50                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.07  ; 2.00                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.24  ; 2.00                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.16  ; 2.50                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.365285                                             
REMARK   3   BSOL        : 44.8868                                              
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : ION.PARAM                                      
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : ION.TOP                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: RESIDUES 37 - 45, AND 297 - 298 ARE       
REMARK   3  NOT VISIBLE IN THE ELECTRON DENSITY MAP.                            
REMARK   4                                                                      
REMARK   4 1H01 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 13-JUN-02.                  
REMARK 100 THE PDBE ID CODE IS EBI-9948.                                        
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-DEC-98                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 7.00                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-3                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.93                               
REMARK 200  MONOCHROMATOR                  : DIAMOND(111)                       
REMARK 200  OPTICS                         : SAGITALLY FOCUSSING GE(220)        
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 24559                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 31.770                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.0                               
REMARK 200  DATA REDUNDANCY                : 2.400                              
REMARK 200  R MERGE                    (I) : 0.03300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 23.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.89                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 79.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.15600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 8.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS  (%): 38                                         
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.0                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN AT 10MG/ML                       
REMARK 280 WELL BUFFER CONTAINING 17.5% PEG3350,                                
REMARK 280 200MM HEPES, PH7.0, 100MM AMMONIUM ACETATE                           
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       26.56550            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.24150            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.34900            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.24150            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.56550            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.34900            
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     PRO A    45                                                      
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     MET A   1    CG   SD   CE                                        
REMARK 470     GLU A   2    CG   CD   OE1  OE2                                  
REMARK 470     SER A  46    OG                                                  
REMARK 470     GLU A  73    CG   CD   OE1  OE2                                  
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 470     LEU A 296    CG   CD1  CD2                                       
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   3       38.01    -88.95                                   
REMARK 500    ARG A 126      -16.53     85.00                                   
REMARK 500    ASP A 127       50.37   -140.10                                   
REMARK 500    PRO A 254       41.22    -97.61                                   
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 GOL A 299                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 300                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FAL A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FBL A 302                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1AQ1   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR STAUROSPORINE                                    
REMARK 900 RELATED ID: 1B38   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1B39   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED                      
REMARK 900   ON THR 160                                                         
REMARK 900 RELATED ID: 1BUH   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 KINASE                          
REMARK 900  COMPLEX WITHCELL CYCLE-REGULATORY PROTEIN                           
REMARK 900  CKSHS1                                                              
REMARK 900 RELATED ID: 1CKP   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR PURVALANOL B                                     
REMARK 900 RELATED ID: 1DI8   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) IN COMPLEX WITH 4-[3-                                       
REMARK 900  HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE                            
REMARK 900 RELATED ID: 1DM2   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR HYMENIALDISINE                                   
REMARK 900 RELATED ID: 1E1V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU2058                                           
REMARK 900 RELATED ID: 1E1X   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU6027                                           
REMARK 900 RELATED ID: 1E9H   RELATED DB: PDB                                   
REMARK 900  THR 160 PHOSPHORYLATED CDK2 - HUMAN CYCLIN                          
REMARK 900  A3 COMPLEX WITH THE INHIBITOR INDIRUBIN-5-                          
REMARK 900  SULPHONATE BOUND                                                    
REMARK 900 RELATED ID: 1F5Q   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF MURINE GAMMA HERPESVIRUS                       
REMARK 900   CYCLIN COMPLEXED TO HUMAN CYCLIN DEPENDANT                         
REMARK 900  KINASE 2                                                            
REMARK 900 RELATED ID: 1FIN   RELATED DB: PDB                                   
REMARK 900  CYCLIN A - CYCLIN-DEPENDENT KINASE 2 COMPLEX                        
REMARK 900 RELATED ID: 1FQ1   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF KINASE ASSOCIATED                              
REMARK 900  PHOSPHATASE (KAP) INCOMPLEX WITH PHOSPHO-CDK2                       
REMARK 900 RELATED ID: 1FVT   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) INCOMPLEX WITH AN OXINDOLE INHIBITOR                        
REMARK 900 RELATED ID: 1FVV   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX                           
REMARK 900   WITH AN OXINDOLEINHIBITOR                                          
REMARK 900 RELATED ID: 1G5S   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT                         
REMARK 900  KINASE 2 (CDK2)IN COMPLEX WITH THE                                  
REMARK 900  INHIBITOR H717                                                      
REMARK 900 RELATED ID: 1GIH   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GII   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GIJ   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GY3   RELATED DB: PDB                                   
REMARK 900  PCDK2/CYCLIN A IN COMPLEX WITH MGADP,                               
REMARK 900  NITRATE AND PEPTIDE SUBSTRATE                                       
REMARK 900 RELATED ID: 1GZ8   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR 2-AMINO-6-(3'-METHYL-                            
REMARK 900  2'-OXO)BUTOXYPURINE                                                 
REMARK 900 RELATED ID: 1H00   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1HCK   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1HCL   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1JST   RELATED DB: PDB                                   
REMARK 900  PHOSPHORYLATED CYCLIN-DEPENDENT KINASE-2 BOUND                      
REMARK 900   TO CYCLIN A                                                        
REMARK 900 RELATED ID: 1JSU   RELATED DB: PDB                                   
REMARK 900  P27(KIP1)/CYCLIN A/CDK2 COMPLEX                                     
REMARK 900 RELATED ID: 1JSV   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) INCOMPLEX WITH 4-[(6-AMINO-4-                               
REMARK 900  PYRIMIDINYL)AMINO]BENZENESULFONAMIDE                                
REMARK 900 RELATED ID: 1JVP   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 (                                   
REMARK 900  UNPHOSPHORYLATED) INCOMPLEX WITH PKF049-365                         
REMARK 900 RELATED ID: 1QMZ   RELATED DB: PDB                                   
REMARK 900  PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE                             
REMARK 900  PEPTIDE COMPLEX                                                     
REMARK 900 RELATED ID: 1H06   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX                                                     
REMARK 900 RELATED ID: 1H07   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX                                                     
REMARK 900 RELATED ID: 1H08   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX                                                     
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 KCX A 33, MODIFIED BY N-CARBOXYLATION                                
DBREF  1H01 A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQRES   1 A  298  MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU GLY          
SEQRES   2 A  298  THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU THR          
SEQRES   3 A  298  GLY GLU VAL VAL ALA LEU KCX LYS ILE ARG LEU ASP THR          
SEQRES   4 A  298  GLU THR GLU GLY VAL PRO SER THR ALA ILE ARG GLU ILE          
SEQRES   5 A  298  SER LEU LEU LYS GLU LEU ASN HIS PRO ASN ILE VAL LYS          
SEQRES   6 A  298  LEU LEU ASP VAL ILE HIS THR GLU ASN LYS LEU TYR LEU          
SEQRES   7 A  298  VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS LYS PHE MET          
SEQRES   8 A  298  ASP ALA SER ALA LEU THR GLY ILE PRO LEU PRO LEU ILE          
SEQRES   9 A  298  LYS SER TYR LEU PHE GLN LEU LEU GLN GLY LEU ALA PHE          
SEQRES  10 A  298  CYS HIS SER HIS ARG VAL LEU HIS ARG ASP LEU LYS PRO          
SEQRES  11 A  298  GLN ASN LEU LEU ILE ASN THR GLU GLY ALA ILE LYS LEU          
SEQRES  12 A  298  ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY VAL PRO VAL          
SEQRES  13 A  298  ARG THR TYR THR HIS GLU VAL VAL THR LEU TRP TYR ARG          
SEQRES  14 A  298  ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR TYR SER THR          
SEQRES  15 A  298  ALA VAL ASP ILE TRP SER LEU GLY CYS ILE PHE ALA GLU          
SEQRES  16 A  298  MET VAL THR ARG ARG ALA LEU PHE PRO GLY ASP SER GLU          
SEQRES  17 A  298  ILE ASP GLN LEU PHE ARG ILE PHE ARG THR LEU GLY THR          
SEQRES  18 A  298  PRO ASP GLU VAL VAL TRP PRO GLY VAL THR SER MET PRO          
SEQRES  19 A  298  ASP TYR LYS PRO SER PHE PRO LYS TRP ALA ARG GLN ASP          
SEQRES  20 A  298  PHE SER LYS VAL VAL PRO PRO LEU ASP GLU ASP GLY ARG          
SEQRES  21 A  298  SER LEU LEU SER GLN MET LEU HIS TYR ASP PRO ASN LYS          
SEQRES  22 A  298  ARG ILE SER ALA LYS ALA ALA LEU ALA HIS PRO PHE PHE          
SEQRES  23 A  298  GLN ASP VAL THR LYS PRO VAL PRO HIS LEU ARG LEU              
MODRES 1H01 KCX A   33  LYS  LYSINE NZ-CARBOXYLIC ACID                          
HET    KCX  A  33      12                                                       
HET    GOL  A 299       6                                                       
HET    GOL  A 300       6                                                       
HET    FAL  A 301      30                                                       
HET    FBL  A 302      30                                                       
HETNAM     KCX LYSINE NZ-CARBOXYLIC ACID                                        
HETNAM     GOL GLYCEROL                                                         
HETNAM     FAL (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]                        
HETNAM   2 FAL  PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)                 
HETNAM   3 FAL  PROPAN-2-OL                                                     
HETNAM     FBL (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]                        
HETNAM   2 FBL  PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)                 
HETNAM   3 FBL  PROPAN-2-OL                                                     
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  KCX    C7 H14 N2 O4                                                 
FORMUL   3  FAL    C21 H23 CL2 N5 O2                                            
FORMUL   4  FBL    C21 H23 CL2 N5 O2                                            
FORMUL   5  GOL    2(C3 H8 O3)                                                  
FORMUL   6  HOH   *243(H2 O)                                                    
HELIX    1   1 SER A   46  LEU A   54  1                                   9    
HELIX    2   2 LEU A   55  LEU A   58  5                                   4    
HELIX    3   3 LEU A   87  SER A   94  1                                   8    
HELIX    4   4 PRO A  100  HIS A  121  1                                  22    
HELIX    5   5 LYS A  129  GLN A  131  5                                   3    
HELIX    6   6 GLY A  147  GLY A  153  1                                   7    
HELIX    7   7 ALA A  170  LEU A  175  1                                   6    
HELIX    8   8 THR A  182  ARG A  199  1                                  18    
HELIX    9   9 SER A  207  GLY A  220  1                                  14    
HELIX   10  10 GLY A  229  MET A  233  5                                   5    
HELIX   11  11 ASP A  247  VAL A  252  1                                   6    
HELIX   12  12 ASP A  256  LEU A  267  1                                  12    
HELIX   13  13 SER A  276  ALA A  282  1                                   7    
HELIX   14  14 HIS A  283  GLN A  287  5                                   5    
SHEET    1  AA 5 PHE A   4  GLU A  12  0                                        
SHEET    2  AA 5 VAL A  17  ASN A  23 -1  O  VAL A  18   N  ILE A  10           
SHEET    3  AA 5 VAL A  29  ILE A  35 -1  O  VAL A  30   N  ALA A  21           
SHEET    4  AA 5 LYS A  75  GLU A  81 -1  O  LEU A  76   N  ILE A  35           
SHEET    5  AA 5 LEU A  66  THR A  72 -1  N  LEU A  67   O  VAL A  79           
SHEET    1  AB 3 GLN A  85  ASP A  86  0                                        
SHEET    2  AB 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
SHEET    3  AB 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
LINK         C   LEU A  32                 N   KCX A  33     1555   1555  1.33  
LINK         C   KCX A  33                 N   LYS A  34     1555   1555  1.33  
CISPEP   1 PRO A  253    PRO A  254          0        -0.87                     
SITE     1 AC1  5 GLN A 131  TRP A 167  TYR A 168  HOH A2125                    
SITE     2 AC1  5 HOH A2149                                                     
SITE     1 AC2  9 GLU A  12  GLY A  13  THR A  14  LYS A 129                    
SITE     2 AC2  9 GLN A 131  FAL A 301  FBL A 302  HOH A2105                    
SITE     3 AC2  9 HOH A2242                                                     
SITE     1 AC3 13 ILE A  10  GLY A  11  GLU A  12  ALA A  31                    
SITE     2 AC3 13 GLU A  81  LEU A  83  HIS A  84  LEU A 134                    
SITE     3 AC3 13 ALA A 144  ASP A 145  GOL A 300  HOH A2103                    
SITE     4 AC3 13 HOH A2243                                                     
SITE     1 AC4 16 ILE A  10  GLY A  11  GLU A  12  ALA A  31                    
SITE     2 AC4 16 GLU A  81  LEU A  83  HIS A  84  ASP A  86                    
SITE     3 AC4 16 LYS A  88  LYS A  89  LEU A 134  ALA A 144                    
SITE     4 AC4 16 ASP A 145  GOL A 300  HOH A2103  HOH A2243                    
CRYST1   53.131   70.698   72.483  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      0.018821  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014145  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013796        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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