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Database: PDB
Entry: 2C5V
LinkDB: 2C5V
Original site: 2C5V 
HEADER    CELL CYCLE                              02-NOV-05   2C5V              
TITLE     DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE             
TITLE    2 CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CELL DIVISION PROTEIN KINASE 2;                            
COMPND   3 CHAIN: A, C;                                                         
COMPND   4 SYNONYM: CYCLIN-DEPENDENT KINASE 2, P33 PROTEIN KINASE;              
COMPND   5 EC: 2.7.1.37;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: CYCLIN A2;                                                 
COMPND   9 CHAIN: B, D;                                                         
COMPND  10 SYNONYM: CYCLIN A;                                                   
COMPND  11 ENGINEERED: YES;                                                     
COMPND  12 MOL_ID: 3;                                                           
COMPND  13 MOLECULE: ALA-ALA-ABA-ARG-SER-LEU-ILE-PFF-NH2;                       
COMPND  14 CHAIN: F, H                                                          
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_COMMON: FALL ARMYWORM;                             
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   8 EXPRESSION_SYSTEM_CELL_LINE: SF9;                                    
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_COMMON: HUMAN;                                              
SOURCE  13 ORGANISM_TAXID: 9606;                                                
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  16 MOL_ID: 3;                                                           
SOURCE  17 SYNTHETIC: YES;                                                      
SOURCE  18 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
SOURCE  19 ORGANISM_TAXID: 32630                                                
KEYWDS    ATP-BINDING, CELL CYCLE, CELL DIVISION, COMPLEX                       
KEYWDS   2 (KINASE/CYCLIN), CYCIN A, CYCLIN, DRUG DESIGN, LIGAND                
KEYWDS   3 EXCHANGE, KINASE, MITOSIS, NUCLEOTIDE-BINDING,                       
KEYWDS   4 PHOSPHORYLATION, SERINE/THREONINE-PROTEIN KINASE,                    
KEYWDS   5 TRANSFERASE, COMPLEX (TRANSFERASE/CYCLIN)                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.KONTOPIDIS,C.MCINNES,S.R.PANDALANENI,I.MCNAE,D.GIBSON,              
AUTHOR   2 M.MEZNA,M.THOMAS,G.WOOD,S.WANG,M.D.WALKINSHAW,P.M.FISCHER            
REVDAT   3   08-FEB-17 2C5V    1       SOURCE REMARK VERSN  FORMUL              
REVDAT   2   24-FEB-09 2C5V    1       VERSN                                    
REVDAT   1   01-MAR-06 2C5V    0                                                
SPRSDE     01-MAR-06 2C5V      1OKU                                             
JRNL        AUTH   G.KONTOPIDIS,C.MCINNES,S.R.PANDALANENI,I.MCNAE,              
JRNL        AUTH 2 D.GIBSON,M.MEZNA,M.THOMAS,G.WOOD,S.WANG,                     
JRNL        AUTH 3 M.D.WALKINSHAW,P.M.FISCHER                                   
JRNL        TITL   DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND             
JRNL        TITL 2 INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN.             
JRNL        REF    CHEM.BIOL.                    V.  13   201 2006              
JRNL        REFN                   ISSN 1074-5521                               
JRNL        PMID   16492568                                                     
JRNL        DOI    10.1016/J.CHEMBIOL.2005.11.011                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.9  ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0005                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 10.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 84.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 24033                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.175                           
REMARK   3   R VALUE            (WORKING SET) : 0.171                           
REMARK   3   FREE R VALUE                     : 0.282                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1022                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.90                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.97                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1708                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2880                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 72                           
REMARK   3   BIN FREE R VALUE                    : 0.4820                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 9015                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 86                                      
REMARK   3   SOLVENT ATOMS            : 188                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 35.76                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -3.98000                                             
REMARK   3    B22 (A**2) : 0.70000                                              
REMARK   3    B33 (A**2) : 3.27000                                              
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): NULL          
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.545         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.351         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 18.751        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.949                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.859                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  9329 ; 0.011 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  8533 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES): 12671 ; 1.775 ; 1.996       
REMARK   3   BOND ANGLES OTHERS          (DEGREES): 19902 ; 0.774 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):  1104 ; 9.520 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   395 ;43.807 ;23.924       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1619 ;24.275 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    45 ;24.310 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):  1432 ; 0.093 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A): 10051 ; 0.019 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  1828 ; 0.007 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  3085 ; 0.312 ; 0.300       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  9971 ; 0.295 ; 0.300       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  4785 ; 0.228 ; 0.500       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  5295 ; 0.116 ; 0.500       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   630 ; 0.255 ; 0.500       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    29 ; 0.360 ; 0.300       
REMARK   3   SYMMETRY VDW OTHERS               (A):    72 ; 0.415 ; 0.300       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     8 ; 0.499 ; 0.500       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  6938 ; 4.124 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  9047 ; 5.285 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  4564 ; 7.889 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  3624 ;11.229 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 2                                 
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 1                                  
REMARK   3     CHAIN NAMES                    : A C                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A      1       A     296      2                      
REMARK   3           1     C      1       C     296      2                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   1    A    (A):   1740 ;  0.15 ;  0.07           
REMARK   3   MEDIUM POSITIONAL  1    A    (A):   2898 ;  0.40 ;  0.70           
REMARK   3   TIGHT THERMAL      1    A (A**2):   1740 ;  0.60 ;  0.90           
REMARK   3   MEDIUM THERMAL     1    A (A**2):   2898 ;  1.59 ;  2.30           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 2                                  
REMARK   3     CHAIN NAMES                    : B D                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     B    175       B     432      2                      
REMARK   3           1     D    175       D     432      2                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   2    B    (A):   1523 ;  0.17 ;  0.07           
REMARK   3   MEDIUM POSITIONAL  2    B    (A):   2513 ;  0.47 ;  0.70           
REMARK   3   TIGHT THERMAL      2    B (A**2):   1523 ;  0.57 ;  0.90           
REMARK   3   MEDIUM THERMAL     2    B (A**2):   2513 ;  1.62 ;  2.30           
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3  RIDING POSITIONS.                                                   
REMARK   4                                                                      
REMARK   4 2C5V COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON  03-NOV-05.                 
REMARK 100 THE PDBE ID CODE IS EBI-26240.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-NOV-02                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 7.80                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-2                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.933                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 24322                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 12.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 84.5                               
REMARK 200  DATA REDUNDANCY                : 13.800                             
REMARK 200  R MERGE                    (I) : 0.10000                            
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) : 2.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.97                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 86.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.59000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.400                              
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: PDB ENTRY 1FIN                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 54                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.7                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 22% PEG 3350, 0.1M NA3-CIT               
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       37.25050            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       78.49700            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       57.27450            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       78.49700            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       37.25050            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       57.27450            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, F                               
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D, H                               
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   297                                                      
REMARK 465     LEU A   298                                                      
REMARK 465     GLU B   174                                                      
REMARK 465     ARG C   297                                                      
REMARK 465     LEU C   298                                                      
REMARK 465     GLU D   174                                                      
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   NZ   LYS A     9  -  OE1  GLU A    12              2.20            
REMARK 500   O    GLY A    13  -  O    HOH A  2007              2.07            
REMARK 500   O    GLU A    42  -  NZ   LYS B   266              2.14            
REMARK 500   OE1  GLU A    57  -  OH   TYR B   185              1.74            
REMARK 500   O    HIS A   161  -  O    HOH A  2022              2.15            
REMARK 500   OE2  GLU A   162  -  O    HOH A  2024              2.16            
REMARK 500   CG1  VAL A   163  -  O    HOH A  2026              2.18            
REMARK 500   CG2  VAL A   164  -  O    HOH A  2023              2.12            
REMARK 500   CG   HIS A   268  -  O    HOH A  2044              1.86            
REMARK 500   ND1  HIS A   268  -  O    HOH A  2044              2.10            
REMARK 500   OH   TYR B   271  -  O    HOH B  2021              1.81            
REMARK 500   O    THR B   282  -  CG2  THR B   285              2.18            
REMARK 500   OH   TYR C    15  -  OE1  GLU C    51              2.10            
REMARK 500   O    ASP C    38  -  N    GLU C    40              2.02            
REMARK 500   O    VAL C    44  -  NZ   LYS D   266              2.06            
REMARK 500   NH1  ARG C   217  -  O    HOH C  2030              2.20            
REMARK 500   O    TYR D   178  -  N    ASP D   181              1.91            
REMARK 500   NE2  GLN D   203  -  O    MET D   246              2.18            
REMARK 500   CB   ALA F   502  -  O    HOH B  2015              1.97            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500                                                                      
REMARK 500   ND2  ASN B   431     OD1  ASP C   210     2664      2.06           
REMARK 500   OD1  ASP C   210     ND2  ASN B   431     2665      2.06           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    ARG F 504   CB    ARG F 504   CG     -0.187                       
REMARK 500    ARG H 504   CB    ARG H 504   CG     -0.186                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    PRO A 271   C   -  N   -  CA  ANGL. DEV. =   9.5 DEGREES          
REMARK 500    VAL B 175   CB  -  CA  -  C   ANGL. DEV. =  11.7 DEGREES          
REMARK 500    PRO B 176   C   -  N   -  CA  ANGL. DEV. = -14.0 DEGREES          
REMARK 500    CYS C 177   CA  -  CB  -  SG  ANGL. DEV. =  -8.7 DEGREES          
REMARK 500    ASP D 205   CB  -  CG  -  OD1 ANGL. DEV. =  -5.4 DEGREES          
REMARK 500    ARG H 504   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.9 DEGREES          
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 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    THR A  14      165.84    -32.71                                   
REMARK 500    VAL A  17      112.19      6.50                                   
REMARK 500    LEU A  37        7.85     52.04                                   
REMARK 500    ASP A  38       15.89    -61.16                                   
REMARK 500    THR A  39       40.73    -53.92                                   
REMARK 500    GLU A  40       77.76    -64.63                                   
REMARK 500    THR A  41       72.94    140.57                                   
REMARK 500    VAL A  64      138.17    -39.73                                   
REMARK 500    GLU A  73      -56.52    -21.99                                   
REMARK 500    GLN A  85     -156.85   -146.89                                   
REMARK 500    LEU A  96      -71.36     87.14                                   
REMARK 500    ARG A 122       51.27     36.16                                   
REMARK 500    ARG A 126      -18.06     91.66                                   
REMARK 500    ASP A 127       53.36   -141.22                                   
REMARK 500    LYS A 129      149.66   -170.86                                   
REMARK 500    ASP A 145       81.89     50.46                                   
REMARK 500    TYR A 159      108.70    -51.10                                   
REMARK 500    VAL A 164      -92.42    -77.73                                   
REMARK 500    PRO A 241      133.69    -29.02                                   
REMARK 500    LYS A 242       72.81   -103.23                                   
REMARK 500    PRO A 254       -6.27    -50.38                                   
REMARK 500    THR A 290     -162.69   -125.68                                   
REMARK 500    ASP B 177      -40.69   -130.44                                   
REMARK 500    HIS B 179      -68.84     -2.86                                   
REMARK 500    CYS B 193       31.75    -97.83                                   
REMARK 500    PRO B 195      178.27    -37.98                                   
REMARK 500    LYS B 226       75.15     52.35                                   
REMARK 500    PRO B 273      141.77    -38.90                                   
REMARK 500    ASP B 284       38.30     19.80                                   
REMARK 500    ASN B 326      105.63   -168.07                                   
REMARK 500    ALA B 344      -23.94    -32.23                                   
REMARK 500    ALA B 358      -68.58    -20.88                                   
REMARK 500    TRP B 372      109.22    -59.27                                   
REMARK 500    ALA B 405      -12.07    -46.75                                   
REMARK 500    ASN B 415      141.49    -32.90                                   
REMARK 500    LEU B 424      149.16     -4.87                                   
REMARK 500    VAL C   7      -66.47    -95.99                                   
REMARK 500    THR C  14     -113.47    -17.92                                   
REMARK 500    LEU C  37       39.78    -95.86                                   
REMARK 500    ASP C  38       11.10    -66.54                                   
REMARK 500    THR C  39       30.27    -28.01                                   
REMARK 500    GLU C  40       51.66    -59.54                                   
REMARK 500    THR C  41      -91.21   -156.15                                   
REMARK 500    LEU C  96      -68.94     77.52                                   
REMARK 500    ARG C 122       41.01     33.01                                   
REMARK 500    ARG C 126      -22.41     92.96                                   
REMARK 500    LYS C 129      146.24   -175.59                                   
REMARK 500    ASP C 145       76.96     55.11                                   
REMARK 500    PRO C 155      138.45    -35.46                                   
REMARK 500    VAL C 164     -115.45    -65.40                                   
REMARK 500    TYR C 168       45.88   -102.37                                   
REMARK 500    ARG C 199       19.25     46.12                                   
REMARK 500    LEU C 212      -36.70    -37.45                                   
REMARK 500    PRO C 234      -38.75    -38.91                                   
REMARK 500    THR C 290     -168.78   -125.24                                   
REMARK 500    PRO D 176     -133.74     13.79                                   
REMARK 500    HIS D 179      -65.40     -6.09                                   
REMARK 500    CYS D 193       32.79    -99.27                                   
REMARK 500    PRO D 195      171.55    -44.69                                   
REMARK 500    LYS D 226       76.57     47.57                                   
REMARK 500    ASP D 284       21.25     44.07                                   
REMARK 500    PHE D 304       -2.57     60.59                                   
REMARK 500    ASN D 326      114.39   -162.97                                   
REMARK 500    ALA D 358      -52.88    -23.04                                   
REMARK 500    THR D 383      155.25    -48.13                                   
REMARK 500    ASN D 415      155.34    -48.42                                   
REMARK 500    VAL D 421      -17.89    -48.26                                   
REMARK 500    LEU D 424      149.84    -16.34                                   
REMARK 500    ARG F 504      125.31   -171.75                                   
REMARK 500    LEU F 506      114.22    -19.34                                   
REMARK 500    LEU H 506      118.27    -37.82                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 TYR A   19     LYS A   20                  144.20                    
REMARK 500 ILE A   35     ARG A   36                 -146.42                    
REMARK 500 THR A   41     GLU A   42                  149.36                    
REMARK 500 LEU A   83     HIS A   84                 -147.46                    
REMARK 500 CYS A  177     LYS A  178                 -147.04                    
REMARK 500 ILE B  270     TYR B  271                  146.07                    
REMARK 500 THR B  429     LEU B  430                 -146.23                    
REMARK 500 TYR C   19     LYS C   20                  140.04                    
REMARK 500 ILE D  206     THR D  207                 -145.75                    
REMARK 500 ALA D  344     ASP D  345                 -145.99                    
REMARK 500 ASP D  345     PRO D  346                  132.10                    
REMARK 500 ALA F  501     ALA F  502                   87.16                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    HIS D 179         0.07    SIDE CHAIN                              
REMARK 500    TYR D 347         0.06    SIDE CHAIN                              
REMARK 500    ARG H 504         0.10    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER                       
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    GLN A  85        -10.37                                           
REMARK 500    VAL B 175        -16.16                                           
REMARK 500    LEU B 424        -12.22                                           
REMARK 500    THR C  41        -13.39                                           
REMARK 500    TYR D 271        -10.82                                           
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 CK4 A1297                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CK4 C1297                 
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                                       
REMARK 900  INDIRUBIN-5-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 OXINDOLE INHIBITOR                                         
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 CDK4 INHIBITOR                                             
REMARK 900 RELATED ID: 1GII   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4 INHIBITOR                                             
REMARK 900 RELATED ID: 1GIJ   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4 INHIBITOR                                             
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                                
REMARK 900  4, 6-BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                          
REMARK 900 RELATED ID: 1H01   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED                                
REMARK 900  2, 4-BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                          
REMARK 900 RELATED ID: 1H07   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED                                
REMARK 900  4, 6-BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                          
REMARK 900 RELATED ID: 1H08   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED                                
REMARK 900  2, 4-BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                          
REMARK 900 RELATED ID: 1H0V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 2-AMINO-6-[(R)                           
REMARK 900  -PYRROLIDINO-5'-YL]METHOXYPURINE                                    
REMARK 900 RELATED ID: 1H0W   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 2-AMINO-6-                               
REMARK 900  [CYCLOHEX-3-ENYL]METHOXYPURINE                                      
REMARK 900 RELATED ID: 1H1P   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO                                   
REMARK 900  CDK2/CYCLIN A COMPLEXED WITH THE INHIBITOR NU2058                   
REMARK 900 RELATED ID: 1H1Q   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO                                   
REMARK 900  CDK2/CYCLIN A COMPLEXED WITH THE INHIBITOR NU6094                   
REMARK 900 RELATED ID: 1H1R   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO                                   
REMARK 900  CDK2/CYCLIN A COMPLEXED WITH THE INHIBITOR NU6086                   
REMARK 900 RELATED ID: 1H1S   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO                                   
REMARK 900  CDK2/CYCLIN A COMPLEXED WITH THE INHIBITOR NU6102                   
REMARK 900 RELATED ID: 1H24   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH A 9 RESIDUE                            
REMARK 900  RECRUITMENT PEPTIDE FROM E2F                                        
REMARK 900 RELATED ID: 1H25   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM E2F                                       
REMARK 900 RELATED ID: 1H26   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P53                                       
REMARK 900 RELATED ID: 1H27   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P27                                       
REMARK 900 RELATED ID: 1H28   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P107                                      
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: 1KE5   RELATED DB: PDB                                   
REMARK 900  CDK2 COMPLEXED WITH N-METHYL-4-{[(2-OXO-                            
REMARK 900  1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]                              
REMARK 900  AMINO}BENZENESULFONAMIDE                                            
REMARK 900 RELATED ID: 1KE6   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO                              
REMARK 900  -8H-[1,3]THIAZOLO[5,4-E]INDOL-8-                                    
REMARK 900  YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE                         
REMARK 900 RELATED ID: 1KE7   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-                                
REMARK 900  BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-                            
REMARK 900  OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE                             
REMARK 900 RELATED ID: 1KE8   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3                              
REMARK 900  -YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-                            
REMARK 900  YL)BENZENESULFONAMIDE                                               
REMARK 900 RELATED ID: 1KE9   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH 3-{[4-({[AMINO(IMINO)METHYL]                                   
REMARK 900  AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-                         
REMARK 900  DIHYDRO-1H-INDOLE                                                   
REMARK 900 RELATED ID: 1OGU   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO                                   
REMARK 900  CDK2/CYCLIN A COMPLEXED WITH A 2-ARYLAMINO-4-                       
REMARK 900  CYCLOHEXYLMETHYL-5-NITROSO-6-AMINOPYRIMIDINE                        
REMARK 900  INHIBITOR                                                           
REMARK 900 RELATED ID: 1OI9   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO                                   
REMARK 900  CDK2/CYCLIN A COMPLEXED WITH A 6-                                   
REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
REMARK 900 RELATED ID: 1OIQ   RELATED DB: PDB                                   
REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS                      
REMARK 900   OF CYCLIN-DEPENDENT KINASE INHIBITORS                              
REMARK 900  IDENTIFIED THROUGH STRUCTURE-BASED HYBRIDISATION                    
REMARK 900 RELATED ID: 1OIR   RELATED DB: PDB                                   
REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS                      
REMARK 900   OF CYCLIN-DEPENDENT KINASE INHIBITORS                              
REMARK 900  IDENTIFIED THROUGH STRUCTURE-BASED HYBRIDISATION                    
REMARK 900 RELATED ID: 1OIT   RELATED DB: PDB                                   
REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS                      
REMARK 900   OF CYCLIN-DEPENDENT KINASE INHIBITORS                              
REMARK 900  IDENTIFIED THROUGH STRUCTURE-BASED HYBRIDISATION                    
REMARK 900 RELATED ID: 1OIU   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO                                   
REMARK 900  CDK2/CYCLIN A COMPLEXED WITH A 6-                                   
REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
REMARK 900 RELATED ID: 1OIY   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO                                   
REMARK 900  CDK2/CYCLIN A COMPLEXED WITH A 6-                                   
REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
REMARK 900 RELATED ID: 1OKV   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR                                   
REMARK 900  H-ARG-ARG-LEU-ILE-PHE-NH2                                           
REMARK 900 RELATED ID: 1OKW   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR                                   
REMARK 900  AC-ARG-ARG-LEU-ASN-(M-CL-PHE)-NH2                                   
REMARK 900 RELATED ID: 1OL1   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR                                   
REMARK 900  H-CIT-CIT-LEU-ILE-(P-F-PHE)-NH2                                     
REMARK 900 RELATED ID: 1OL2   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR                                   
REMARK 900  H-ARG-ARG-LEU-ASN-(P-F-PHE)-NH2                                     
REMARK 900 RELATED ID: 1P2A   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN DEPENDENT KINASE 2                          
REMARK 900   (CKD2) WITH ATRISUBSTITUTED NAPHTHOSTYRIL                          
REMARK 900  INHIBITOR                                                           
REMARK 900 RELATED ID: 1P5E   RELATED DB: PDB                                   
REMARK 900  THE STRUCURE OF PHOSPHO-CDK2/CYCLIN A IN                            
REMARK 900  COMPLEX WITH THEINHIBITOR                                           
REMARK 900  4,5,6,7-TETRABROMOBENZOTRIAZOLE (TBS)                               
REMARK 900 RELATED ID: 1PF8   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN-DEPENDENT                         
REMARK 900  KINASE 2COMPLEXED WITH A NUCLEOSIDE INHIBITOR                       
REMARK 900 RELATED ID: 1PKD   RELATED DB: PDB                                   
REMARK 900  THE CRYSTAL STRUCTURE OF UCN-01 IN COMPLEX                          
REMARK 900   WITH PHOSPHO-CDK2/CYCLIN A                                         
REMARK 900 RELATED ID: 1PW2   RELATED DB: PDB                                   
REMARK 900  APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT                             
REMARK 900  KINASE 2                                                            
REMARK 900 RELATED ID: 1PXI   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR 4-(2,5-DICHLORO-THIOPHEN-                         
REMARK 900  3-YL)-PYRIMIDIN-2-YLAMINE                                           
REMARK 900 RELATED ID: 1PXJ   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR 4-(2,4-DIMETHYL-THIAZOL-                          
REMARK 900  5-YL)-PYRIMIDIN-2-YLAMINE                                           
REMARK 900 RELATED ID: 1PXK   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR N-[4-(2,4-DIMETHYL-                               
REMARK 900  THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-                                    
REMARK 900  HYDROXYIMINOFORMAMIDE                                               
REMARK 900 RELATED ID: 1PXL   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR [4-(2,4-DIMETHYL-THIAZOL-                         
REMARK 900  5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-                           
REMARK 900  PHENYL)-AMINE                                                       
REMARK 900 RELATED ID: 1PXM   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR 3-[4-(2,4-DIMETHYL-                               
REMARK 900  THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL                           
REMARK 900 RELATED ID: 1PXN   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR 4-[4-(4-METHYL-2-                                 
REMARK 900  METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-                              
REMARK 900  YLAMINO]-PHENOL                                                     
REMARK 900 RELATED ID: 1PXO   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR [4-(2-AMINO-4-METHYL-                             
REMARK 900  THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-                             
REMARK 900  PHENYL)-AMINE                                                       
REMARK 900 RELATED ID: 1PXP   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THEINHIBITOR N-[4-(2,4-DIMETHYL-                               
REMARK 900  THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-                                
REMARK 900  DIMETHYL-BENZENE-1,4-DIAMINE                                        
REMARK 900 RELATED ID: 1PYE   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF CDK2 WITH INHIBITOR                            
REMARK 900 RELATED ID: 1QMZ   RELATED DB: PDB                                   
REMARK 900  PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE                             
REMARK 900  PEPTIDE COMPLEX                                                     
REMARK 900 RELATED ID: 1R78   RELATED DB: PDB                                   
REMARK 900  CDK2 COMPLEX WITH A 4-ALKYNYL OXINDOLE                              
REMARK 900  INHIBITOR                                                           
REMARK 900 RELATED ID: 1URC   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR                                   
REMARK 900  H-ARG-ARG-LEU-ASN-(P-F-PHE)-NH2                                     
REMARK 900 RELATED ID: 1URW   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-B]                              
REMARK 900  PYRIDAZINE                                                          
REMARK 900 RELATED ID: 1V1K   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1VYW   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2/CYCLIN A WITH PNU-292137                          
REMARK 900 RELATED ID: 1VYZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-181227                         
REMARK 900 RELATED ID: 1W0X   RELATED DB: PDB                                   
REMARK 900  CRYSTALS STRUCTURE OF HUMAN CDK2 IN COMPLEX                         
REMARK 900   WITH THE INHIBITOR OLOMOUCINE.                                     
REMARK 900 RELATED ID: 1W8C   RELATED DB: PDB                                   
REMARK 900  CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-                        
REMARK 900  8-ISOPROPYL-9H-PURIN-2-YLAMINE AND                                  
REMARK 900  MONOMERIC CDK2                                                      
REMARK 900 RELATED ID: 1W98   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURAL BASIS OF CDK2 ACTIVATION BY                          
REMARK 900  CYCLIN E                                                            
REMARK 900 RELATED ID: 1WCC   RELATED DB: PDB                                   
REMARK 900  SCREENING FOR FRAGMENT BINDING BY X-RAY                             
REMARK 900  CRYSTALLOGRAPHY                                                     
REMARK 900 RELATED ID: 1Y8Y   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR                          
REMARK 900 RELATED ID: 1Y91   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR                          
REMARK 900 RELATED ID: 2B52   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
REMARK 900  COMPLEXED WITH DPH-042562                                           
REMARK 900 RELATED ID: 2B53   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
REMARK 900  COMPLEXED WITH DIN-234325                                           
REMARK 900 RELATED ID: 2B54   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CKD2)                              
REMARK 900  COMPLEXED WITH DIN-232305                                           
REMARK 900 RELATED ID: 2B55   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
REMARK 900  COMPLEXED WITHINDENOPYRAXOLE DIN-101312                             
REMARK 900 RELATED ID: 2BHE   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 5-BROMO-                                 
REMARK 900  INDIRUBINE                                                          
REMARK 900 RELATED ID: 2BHH   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 4-                                       
REMARK 900  HYDROXYPIPERINDINESULFONYL-INDIRUBINE                               
REMARK 900 RELATED ID: 2BKZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611                          
REMARK 900 RELATED ID: 2BPM   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529                          
REMARK 900 RELATED ID: 2BTR   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873                         
REMARK 900 RELATED ID: 2BTS   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032                         
REMARK 900 RELATED ID: 2C4G   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514                          
REMARK 900 RELATED ID: 2C5N   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5O   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5P   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5T   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5X   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5Y   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C68   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2C69   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
DBREF  2C5V A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  2C5V B  174   432  UNP    P20248   CCNA2_HUMAN    174    432             
DBREF  2C5V C    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  2C5V D  174   432  UNP    P20248   CCNA2_HUMAN    174    432             
DBREF  2C5V F  501   509  PDB    2C5V     2C5V           501    509             
DBREF  2C5V H  501   509  PDB    2C5V     2C5V           501    509             
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 LYS 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              
SEQRES   1 B  259  GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR TYR LEU          
SEQRES   2 B  259  ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL GLY TYR          
SEQRES   3 B  259  MET LYS LYS GLN PRO ASP ILE THR ASN SER MET ARG ALA          
SEQRES   4 B  259  ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU GLU TYR          
SEQRES   5 B  259  LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL ASN TYR          
SEQRES   6 B  259  ILE ASP ARG PHE LEU SER SER MET SER VAL LEU ARG GLY          
SEQRES   7 B  259  LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU LEU ALA          
SEQRES   8 B  259  SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL ALA GLU          
SEQRES   9 B  259  PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS LYS GLN          
SEQRES  10 B  259  VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL LEU THR          
SEQRES  11 B  259  PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE LEU THR          
SEQRES  12 B  259  GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS LYS VAL          
SEQRES  13 B  259  GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER LEU ILE          
SEQRES  14 B  259  ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER VAL ILE          
SEQRES  15 B  259  ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR VAL THR          
SEQRES  16 B  259  GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS THR GLY          
SEQRES  17 B  259  TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET ASP LEU          
SEQRES  18 B  259  HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA GLN GLN          
SEQRES  19 B  259  SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR HIS GLY          
SEQRES  20 B  259  VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN LEU              
SEQRES   1 C  298  MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU GLY          
SEQRES   2 C  298  THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU THR          
SEQRES   3 C  298  GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG LEU ASP THR          
SEQRES   4 C  298  GLU THR GLU GLY VAL PRO SER THR ALA ILE ARG GLU ILE          
SEQRES   5 C  298  SER LEU LEU LYS GLU LEU ASN HIS PRO ASN ILE VAL LYS          
SEQRES   6 C  298  LEU LEU ASP VAL ILE HIS THR GLU ASN LYS LEU TYR LEU          
SEQRES   7 C  298  VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS LYS PHE MET          
SEQRES   8 C  298  ASP ALA SER ALA LEU THR GLY ILE PRO LEU PRO LEU ILE          
SEQRES   9 C  298  LYS SER TYR LEU PHE GLN LEU LEU GLN GLY LEU ALA PHE          
SEQRES  10 C  298  CYS HIS SER HIS ARG VAL LEU HIS ARG ASP LEU LYS PRO          
SEQRES  11 C  298  GLN ASN LEU LEU ILE ASN THR GLU GLY ALA ILE LYS LEU          
SEQRES  12 C  298  ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY VAL PRO VAL          
SEQRES  13 C  298  ARG THR TYR THR HIS GLU VAL VAL THR LEU TRP TYR ARG          
SEQRES  14 C  298  ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR TYR SER THR          
SEQRES  15 C  298  ALA VAL ASP ILE TRP SER LEU GLY CYS ILE PHE ALA GLU          
SEQRES  16 C  298  MET VAL THR ARG ARG ALA LEU PHE PRO GLY ASP SER GLU          
SEQRES  17 C  298  ILE ASP GLN LEU PHE ARG ILE PHE ARG THR LEU GLY THR          
SEQRES  18 C  298  PRO ASP GLU VAL VAL TRP PRO GLY VAL THR SER MET PRO          
SEQRES  19 C  298  ASP TYR LYS PRO SER PHE PRO LYS TRP ALA ARG GLN ASP          
SEQRES  20 C  298  PHE SER LYS VAL VAL PRO PRO LEU ASP GLU ASP GLY ARG          
SEQRES  21 C  298  SER LEU LEU SER GLN MET LEU HIS TYR ASP PRO ASN LYS          
SEQRES  22 C  298  ARG ILE SER ALA LYS ALA ALA LEU ALA HIS PRO PHE PHE          
SEQRES  23 C  298  GLN ASP VAL THR LYS PRO VAL PRO HIS LEU ARG LEU              
SEQRES   1 D  259  GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR TYR LEU          
SEQRES   2 D  259  ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL GLY TYR          
SEQRES   3 D  259  MET LYS LYS GLN PRO ASP ILE THR ASN SER MET ARG ALA          
SEQRES   4 D  259  ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU GLU TYR          
SEQRES   5 D  259  LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL ASN TYR          
SEQRES   6 D  259  ILE ASP ARG PHE LEU SER SER MET SER VAL LEU ARG GLY          
SEQRES   7 D  259  LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU LEU ALA          
SEQRES   8 D  259  SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL ALA GLU          
SEQRES   9 D  259  PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS LYS GLN          
SEQRES  10 D  259  VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL LEU THR          
SEQRES  11 D  259  PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE LEU THR          
SEQRES  12 D  259  GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS LYS VAL          
SEQRES  13 D  259  GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER LEU ILE          
SEQRES  14 D  259  ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER VAL ILE          
SEQRES  15 D  259  ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR VAL THR          
SEQRES  16 D  259  GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS THR GLY          
SEQRES  17 D  259  TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET ASP LEU          
SEQRES  18 D  259  HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA GLN GLN          
SEQRES  19 D  259  SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR HIS GLY          
SEQRES  20 D  259  VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN LEU              
SEQRES   1 F    9  ALA ALA ABA ARG SER LEU ILE PFF NH2                          
SEQRES   1 H    9  ALA ALA ABA ARG SER LEU ILE PFF NH2                          
MODRES 2C5V ABA F  503  GLU  ALPHA-AMINOBUTYRIC ACID                            
MODRES 2C5V ABA H  503  GLU  ALPHA-AMINOBUTYRIC ACID                            
MODRES 2C5V PFF F  508  PHE  4-FLUORO-L-PHENYLANANINE                           
MODRES 2C5V PFF H  508  PHE  4-FLUORO-L-PHENYLANANINE                           
HET    ABA  F 503       6                                                       
HET    PFF  F 508      12                                                       
HET    ABA  H 503       6                                                       
HET    PFF  H 508      12                                                       
HET    NH2  F 509       1                                                       
HET    NH2  H 509       1                                                       
HET    CK4  A1297      24                                                       
HET    CK4  C1297      24                                                       
HETNAM     ABA ALPHA-AMINOBUTYRIC ACID                                          
HETNAM     PFF 4-FLUORO-L-PHENYLALANINE                                         
HETNAM     NH2 AMINO GROUP                                                      
HETNAM     CK4 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-                          
HETNAM   2 CK4  (TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE                       
FORMUL   5  ABA    2(C4 H9 N O2)                                                
FORMUL   5  PFF    2(C9 H10 F N O2)                                             
FORMUL   7  NH2    2(H2 N)                                                      
FORMUL   9  CK4    2(C16 H13 F3 N4 S)                                           
FORMUL  11  HOH   *188(H2 O)                                                    
HELIX    1   1 PRO A   45  LEU A   58  1                                  14    
HELIX    2   2 LEU A   87  ALA A   95  1                                   9    
HELIX    3   3 PRO A  100  SER A  120  1                                  21    
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 SER A  181  ARG A  199  1                                  19    
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  251  5                                   5    
HELIX   10  10 ASP A  256  LEU A  267  1                                  12    
HELIX   11  11 SER A  276  HIS A  283  1                                   8    
HELIX   12  12 PRO A  284  GLN A  287  5                                   4    
HELIX   13  13 TYR B  178  CYS B  193  1                                  16    
HELIX   14  14 LYS B  196  GLN B  203  5                                   8    
HELIX   15  15 THR B  207  TYR B  225  1                                  19    
HELIX   16  16 GLN B  228  LEU B  243  1                                  16    
HELIX   17  17 LEU B  249  GLU B  269  1                                  21    
HELIX   18  18 GLU B  274  ILE B  281  1                                   8    
HELIX   19  19 THR B  287  LEU B  302  1                                  16    
HELIX   20  20 THR B  310  PHE B  319  1                                  10    
HELIX   21  21 LEU B  320  GLN B  322  5                                   3    
HELIX   22  22 ASN B  326  LEU B  341  1                                  16    
HELIX   23  23 ASP B  343  LEU B  348  1                                   6    
HELIX   24  24 LEU B  351  GLY B  369  1                                  19    
HELIX   25  25 PRO B  373  GLY B  381  1                                   9    
HELIX   26  26 THR B  383  ALA B  401  1                                  19    
HELIX   27  27 PRO B  402  HIS B  404  5                                   3    
HELIX   28  28 GLN B  407  TYR B  413  1                                   7    
HELIX   29  29 LYS B  414  HIS B  419  5                                   6    
HELIX   30  30 PRO C   45  GLU C   57  1                                  13    
HELIX   31  31 LEU C   87  ALA C   93  1                                   7    
HELIX   32  32 PRO C  100  SER C  120  1                                  21    
HELIX   33  33 ALA C  170  LEU C  175  1                                   6    
HELIX   34  34 SER C  181  ARG C  199  1                                  19    
HELIX   35  35 SER C  207  GLY C  220  1                                  14    
HELIX   36  36 GLY C  229  MET C  233  5                                   5    
HELIX   37  37 ASP C  256  LEU C  267  1                                  12    
HELIX   38  38 SER C  276  ALA C  282  1                                   7    
HELIX   39  39 HIS C  283  GLN C  287  5                                   5    
HELIX   40  40 TYR D  178  CYS D  193  1                                  16    
HELIX   41  41 THR D  207  TYR D  225  1                                  19    
HELIX   42  42 GLN D  228  LEU D  243  1                                  16    
HELIX   43  43 LEU D  249  GLU D  269  1                                  21    
HELIX   44  44 GLU D  274  ILE D  281  1                                   8    
HELIX   45  45 THR D  287  LEU D  302  1                                  16    
HELIX   46  46 THR D  310  LEU D  320  1                                  11    
HELIX   47  47 ASN D  326  LEU D  341  1                                  16    
HELIX   48  48 ASP D  343  LEU D  348  1                                   6    
HELIX   49  49 LEU D  351  GLY D  369  1                                  19    
HELIX   50  50 PRO D  373  GLY D  381  1                                   9    
HELIX   51  51 LEU D  387  ALA D  401  1                                  15    
HELIX   52  52 PRO D  402  HIS D  404  5                                   3    
HELIX   53  53 GLN D  407  TYR D  413  1                                   7    
HELIX   54  54 LYS D  414  HIS D  419  5                                   6    
SHEET    1  AA 5 PHE A   4  LYS A   9  0                                        
SHEET    2  AA 5 VAL A  18  ASN A  23 -1  O  LYS A  20   N  VAL A   7           
SHEET    3  AA 5 VAL A  29  ILE A  35 -1  O  VAL A  30   N  ALA A  21           
SHEET    4  AA 5 LEU A  76  GLU A  81 -1  O  LEU A  76   N  ILE A  35           
SHEET    5  AA 5 LEU A  66  HIS A  71 -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           
SHEET    1  AC 2 VAL A 123  LEU A 124  0                                        
SHEET    2  AC 2 ARG A 150  ALA A 151 -1  O  ARG A 150   N  LEU A 124           
SHEET    1  CA 5 PHE C   4  GLY C  11  0                                        
SHEET    2  CA 5 VAL C  18  ASN C  23 -1  O  VAL C  18   N  ILE C  10           
SHEET    3  CA 5 VAL C  29  ARG C  36 -1  O  VAL C  30   N  ALA C  21           
SHEET    4  CA 5 LYS C  75  GLU C  81 -1  O  LEU C  76   N  ILE C  35           
SHEET    5  CA 5 LEU C  66  HIS C  71 -1  N  LEU C  67   O  VAL C  79           
SHEET    1  CB 3 GLN C  85  ASP C  86  0                                        
SHEET    2  CB 3 LEU C 133  ILE C 135 -1  O  ILE C 135   N  GLN C  85           
SHEET    3  CB 3 ILE C 141  LEU C 143 -1  O  LYS C 142   N  LEU C 134           
SHEET    1  CC 2 VAL C 123  LEU C 124  0                                        
SHEET    2  CC 2 ARG C 150  ALA C 151 -1  O  ARG C 150   N  LEU C 124           
LINK         C   ALA F 502                 N   ABA F 503     1555   1555  1.35  
LINK         C   ABA F 503                 N   ARG F 504     1555   1555  1.33  
LINK         C   ILE F 507                 N   PFF F 508     1555   1555  1.34  
LINK         C   PFF F 508                 N   NH2 F 509     1555   1555  1.33  
LINK         C   ALA H 502                 N   ABA H 503     1555   1555  1.33  
LINK         C   ABA H 503                 N   ARG H 504     1555   1555  1.35  
LINK         C   ILE H 507                 N   PFF H 508     1555   1555  1.33  
LINK         C   PFF H 508                 N   NH2 H 509     1555   1555  1.33  
CISPEP   1 GLN B  323    PRO B  324          0        -2.59                     
CISPEP   2 ASP B  345    PRO B  346          0        14.89                     
CISPEP   3 GLN D  323    PRO D  324          0        -1.84                     
CISPEP   4 ALA H  501    ALA H  502          0       -10.67                     
SITE     1 AC1 12 ILE A  10  ALA A  31  LYS A  33  PHE A  80                    
SITE     2 AC1 12 GLU A  81  LEU A  83  HIS A  84  GLN A  85                    
SITE     3 AC1 12 ASP A  86  LYS A  89  LEU A 134  ASP A 145                    
SITE     1 AC2 12 ILE C  10  ALA C  31  LYS C  33  PHE C  80                    
SITE     2 AC2 12 GLU C  81  LEU C  83  HIS C  84  GLN C  85                    
SITE     3 AC2 12 ASP C  86  LYS C  89  LEU C 134  ASP C 145                    
CRYST1   74.501  114.549  156.994  90.00  90.00  90.00 P 21 21 21    8          
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      0.013423  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.008730  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006370        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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