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Database: PDB
Entry: 3R9N
LinkDB: 3R9N
Original site: 3R9N 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       25-MAR-11   3R9N              
TITLE     CDK2 IN COMPLEX WITH INHIBITOR RC-2-21                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYCLIN-DEPENDENT KINASE 2;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CDK2, CELL DIVISION PROTEIN KINASE 2, P33 PROTEIN KINASE;   
COMPND   5 EC: 2.7.11.22;                                                       
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CDK2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: TUNER(DE3);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PGEX6P-1                                  
KEYWDS    PROTEIN KINASE, INHIBITOR, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN                            
REVDAT   3   05-JUN-13 3R9N    1       JRNL                                     
REVDAT   2   15-MAY-13 3R9N    1       JRNL                                     
REVDAT   1   31-OCT-12 3R9N    0                                                
JRNL        AUTH   E.SCHONBRUNN,S.BETZI,R.ALAM,M.P.MARTIN,A.BECKER,H.HAN,       
JRNL        AUTH 2 R.FRANCIS,R.CHAKRASALI,S.JAKKARAJ,A.KAZI,S.M.SEBTI,          
JRNL        AUTH 3 C.L.CUBITT,A.W.GEBHARD,L.A.HAZLEHURST,J.S.TASH,G.I.GEORG     
JRNL        TITL   DEVELOPMENT OF HIGHLY POTENT AND SELECTIVE DIAMINOTHIAZOLE   
JRNL        TITL 2 INHIBITORS OF CYCLIN-DEPENDENT KINASES.                      
JRNL        REF    J.MED.CHEM.                   V.  56  3768 2013              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   23600925                                                     
JRNL        DOI    10.1021/JM301234K                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.75 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.2                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 18.79                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1508442.580                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 99.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 28636                          
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 SET) : 0.189                           
REMARK   3   FREE R VALUE                     : 0.210                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1100                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.75                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.86                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 98.90                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 4495                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2390                       
REMARK   3   BIN FREE R VALUE                    : 0.2870                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 3.80                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 179                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.021                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2269                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 24                                      
REMARK   3   SOLVENT ATOMS            : 224                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 15.40                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 17.50                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.07000                                             
REMARK   3    B22 (A**2) : -1.89000                                             
REMARK   3    B33 (A**2) : 2.96000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.18                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.08                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.21                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.13                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.008                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.40                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.60                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.92                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.120 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.800 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.800 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.710 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.40                                                 
REMARK   3   BSOL        : 46.73                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NONE                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : R21.PAR                                        
REMARK   3  PARAMETER FILE  4  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : R21.TOP                                        
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED                   
REMARK   4                                                                      
REMARK   4 3R9N COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-MAR-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB064663.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 02-AUG-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54178                            
REMARK 200  MONOCHROMATOR                  : MIRRORS                            
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU SATURN 944+                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28636                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.750                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY                : 6.960                              
REMARK 200  R MERGE                    (I) : 0.04900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 26.4900                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.75                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.80                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.82                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.17300                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 12.140                             
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS 1.2                                               
REMARK 200 STARTING MODEL: PDB ENTRY 1PW2                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.50                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.00                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 5 MG/ML CDK2 PROTEIN, 3 MM INHIBITOR,    
REMARK 280  15% V/V PEG3350, 50 MM HEPES/NAOH, 50 MM NA/K PHOSPHATE, PH 7.5,    
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       26.69050            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.36800            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.81050            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.36800            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.69050            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.81050            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    -7                                                      
REMARK 465     PRO A    -6                                                      
REMARK 465     LEU A    -5                                                      
REMARK 465     GLY A    -4                                                      
REMARK 465     SER A    -3                                                      
REMARK 465     PRO A    -2                                                      
REMARK 465     GLU A    -1                                                      
REMARK 465     PHE A     0                                                      
REMARK 465     LEU A    37                                                      
REMARK 465     ASP A    38                                                      
REMARK 465     THR A    39                                                      
REMARK 465     GLU A    40                                                      
REMARK 465     THR A    41                                                      
REMARK 465     GLU A    42                                                      
REMARK 465     GLY A    43                                                      
REMARK 465     VAL A    44                                                      
REMARK 465     PRO A   155                                                      
REMARK 465     VAL A   156                                                      
REMARK 465     ARG A   157                                                      
REMARK 465     THR A   158                                                      
REMARK 465     TYR A   159                                                      
REMARK 465     THR A   160                                                      
REMARK 465     HIS A   161                                                      
REMARK 465     GLU A   162                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    HIS A 125      -60.18    -96.05                                   
REMARK 500    ARG A 126      -15.24     85.28                                   
REMARK 500    ASP A 127       43.13   -140.88                                   
REMARK 500    ASP A 145       16.04     80.88                                   
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 Z68 A 529                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3QL8   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR JWS-6-260                             
REMARK 900 RELATED ID: 3QQF   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L1                                    
REMARK 900 RELATED ID: 3QQG   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L2-5                                  
REMARK 900 RELATED ID: 3QQH   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L2-2                                  
REMARK 900 RELATED ID: 3QQJ   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L2                                    
REMARK 900 RELATED ID: 3QQK   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L4                                    
REMARK 900 RELATED ID: 3QQL   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L3                                    
REMARK 900 RELATED ID: 3QRT   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR NSK-MC2-55                            
REMARK 900 RELATED ID: 3QRU   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR NSK-MC1-12                            
REMARK 900 RELATED ID: 3QTQ   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-137                              
REMARK 900 RELATED ID: 3QTR   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-148                              
REMARK 900 RELATED ID: 3QTS   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-12                               
REMARK 900 RELATED ID: 3QTU   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-132                              
REMARK 900 RELATED ID: 3QTW   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-13                               
REMARK 900 RELATED ID: 3QTX   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-35                               
REMARK 900 RELATED ID: 3QTZ   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-36                               
REMARK 900 RELATED ID: 3QU0   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-38                               
REMARK 900 RELATED ID: 3QWJ   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-142                             
REMARK 900 RELATED ID: 3QWK   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-150                             
REMARK 900 RELATED ID: 3QX2   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-190                             
REMARK 900 RELATED ID: 3QX4   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-78                              
REMARK 900 RELATED ID: 3QXO   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-84                              
REMARK 900 RELATED ID: 3QXP   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-3-89                               
REMARK 900 RELATED ID: 3QZF   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR JWS-6-52                              
REMARK 900 RELATED ID: 3QZG   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR JWS-6-76                              
REMARK 900 RELATED ID: 3QZH   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-124                             
REMARK 900 RELATED ID: 3QZI   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-126                             
REMARK 900 RELATED ID: 3R1Q   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-102                             
REMARK 900 RELATED ID: 3R1S   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-127                             
REMARK 900 RELATED ID: 3R1Y   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-134                             
REMARK 900 RELATED ID: 3R28   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-140                             
REMARK 900 RELATED ID: 3R6X   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-158                             
REMARK 900 RELATED ID: 3R71   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-162                             
REMARK 900 RELATED ID: 3R73   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-164                             
REMARK 900 RELATED ID: 3R7E   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-67                              
REMARK 900 RELATED ID: 3R7I   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-74                              
REMARK 900 RELATED ID: 3R7U   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-75                              
REMARK 900 RELATED ID: 3R7V   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-9                               
REMARK 900 RELATED ID: 3R7Y   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-2-88                              
REMARK 900 RELATED ID: 3R83   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-2-92                              
REMARK 900 RELATED ID: 3R8L   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L3-4                                  
REMARK 900 RELATED ID: 3R8M   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L3-3                                  
REMARK 900 RELATED ID: 3R8P   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR NSK-MC1-6                             
REMARK 900 RELATED ID: 3R8U   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-132                              
REMARK 900 RELATED ID: 3R8V   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-135                              
REMARK 900 RELATED ID: 3R8Z   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-136                              
REMARK 900 RELATED ID: 3R9D   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-135                              
REMARK 900 RELATED ID: 3R9H   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-142                              
REMARK 900 RELATED ID: 3R9O   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-143                              
REMARK 900 RELATED ID: 3RAH   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-22                               
REMARK 900 RELATED ID: 3RAI   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-160                             
REMARK 900 RELATED ID: 3RAK   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-32                               
REMARK 900 RELATED ID: 3RAL   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-34                               
REMARK 900 RELATED ID: 3RJC   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L4-12                                 
REMARK 900 RELATED ID: 3RK5   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-72                               
REMARK 900 RELATED ID: 3RK7   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-71                               
REMARK 900 RELATED ID: 3RK9   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-74                               
REMARK 900 RELATED ID: 3RKB   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-73                               
REMARK 900 RELATED ID: 3RM6   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-2-80                              
REMARK 900 RELATED ID: 3RM7   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-91                              
REMARK 900 RELATED ID: 3RMF   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-33                               
REMARK 900 RELATED ID: 3RNI   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-3-86                               
REMARK 900 RELATED ID: 3ROY   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-154                             
REMARK 900 RELATED ID: 3RPO   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-156                             
REMARK 900 RELATED ID: 3RPR   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-49                               
REMARK 900 RELATED ID: 3RPV   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-88                               
REMARK 900 RELATED ID: 3RPY   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-40                               
REMARK 900 RELATED ID: 3RZB   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-23                               
REMARK 900 RELATED ID: 3S00   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L4-14                                 
REMARK 900 RELATED ID: 3S0O   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-138                              
REMARK 900 RELATED ID: 3S1H   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-39                               
REMARK 900 RELATED ID: 3SQQ   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-3-96                               
DBREF  3R9N A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 3R9N GLY A   -7  UNP  P24941              EXPRESSION TAG                 
SEQADV 3R9N PRO A   -6  UNP  P24941              EXPRESSION TAG                 
SEQADV 3R9N LEU A   -5  UNP  P24941              EXPRESSION TAG                 
SEQADV 3R9N GLY A   -4  UNP  P24941              EXPRESSION TAG                 
SEQADV 3R9N SER A   -3  UNP  P24941              EXPRESSION TAG                 
SEQADV 3R9N PRO A   -2  UNP  P24941              EXPRESSION TAG                 
SEQADV 3R9N GLU A   -1  UNP  P24941              EXPRESSION TAG                 
SEQADV 3R9N PHE A    0  UNP  P24941              EXPRESSION TAG                 
SEQRES   1 A  306  GLY PRO LEU GLY SER PRO GLU PHE MET GLU ASN PHE GLN          
SEQRES   2 A  306  LYS VAL GLU LYS ILE GLY GLU GLY THR TYR GLY VAL VAL          
SEQRES   3 A  306  TYR LYS ALA ARG ASN LYS LEU THR GLY GLU VAL VAL ALA          
SEQRES   4 A  306  LEU LYS LYS ILE ARG LEU ASP THR GLU THR GLU GLY VAL          
SEQRES   5 A  306  PRO SER THR ALA ILE ARG GLU ILE SER LEU LEU LYS GLU          
SEQRES   6 A  306  LEU ASN HIS PRO ASN ILE VAL LYS LEU LEU ASP VAL ILE          
SEQRES   7 A  306  HIS THR GLU ASN LYS LEU TYR LEU VAL PHE GLU PHE LEU          
SEQRES   8 A  306  HIS GLN ASP LEU LYS LYS PHE MET ASP ALA SER ALA LEU          
SEQRES   9 A  306  THR GLY ILE PRO LEU PRO LEU ILE LYS SER TYR LEU PHE          
SEQRES  10 A  306  GLN LEU LEU GLN GLY LEU ALA PHE CYS HIS SER HIS ARG          
SEQRES  11 A  306  VAL LEU HIS ARG ASP LEU LYS PRO GLN ASN LEU LEU ILE          
SEQRES  12 A  306  ASN THR GLU GLY ALA ILE LYS LEU ALA ASP PHE GLY LEU          
SEQRES  13 A  306  ALA ARG ALA PHE GLY VAL PRO VAL ARG THR TYR THR HIS          
SEQRES  14 A  306  GLU VAL VAL THR LEU TRP TYR ARG ALA PRO GLU ILE LEU          
SEQRES  15 A  306  LEU GLY CYS LYS TYR TYR SER THR ALA VAL ASP ILE TRP          
SEQRES  16 A  306  SER LEU GLY CYS ILE PHE ALA GLU MET VAL THR ARG ARG          
SEQRES  17 A  306  ALA LEU PHE PRO GLY ASP SER GLU ILE ASP GLN LEU PHE          
SEQRES  18 A  306  ARG ILE PHE ARG THR LEU GLY THR PRO ASP GLU VAL VAL          
SEQRES  19 A  306  TRP PRO GLY VAL THR SER MET PRO ASP TYR LYS PRO SER          
SEQRES  20 A  306  PHE PRO LYS TRP ALA ARG GLN ASP PHE SER LYS VAL VAL          
SEQRES  21 A  306  PRO PRO LEU ASP GLU ASP GLY ARG SER LEU LEU SER GLN          
SEQRES  22 A  306  MET LEU HIS TYR ASP PRO ASN LYS ARG ILE SER ALA LYS          
SEQRES  23 A  306  ALA ALA LEU ALA HIS PRO PHE PHE GLN ASP VAL THR LYS          
SEQRES  24 A  306  PRO VAL PRO HIS LEU ARG LEU                                  
HET    Z68  A 529      24                                                       
HETNAM     Z68 [4-AMINO-2-(CYCLOHEXYLAMINO)-1,3-THIAZOL-5-YL](3-                
HETNAM   2 Z68  NITROPHENYL)METHANONE                                           
FORMUL   2  Z68    C16 H18 N4 O3 S                                              
FORMUL   3  HOH   *224(H2 O)                                                    
HELIX    1   1 PRO A   45  LYS A   56  1                                  12    
HELIX    2   2 LEU A   87  SER A   94  1                                   8    
HELIX    3   3 PRO A  100  HIS A  121  1                                  22    
HELIX    4   4 LYS A  129  GLN A  131  5                                   3    
HELIX    5   5 GLY A  147  GLY A  153  1                                   7    
HELIX    6   6 ALA A  170  LEU A  175  1                                   6    
HELIX    7   7 THR A  182  ARG A  199  1                                  18    
HELIX    8   8 SER A  207  GLY A  220  1                                  14    
HELIX    9   9 GLY A  229  MET A  233  5                                   5    
HELIX   10  10 ASP A  247  VAL A  252  1                                   6    
HELIX   11  11 ASP A  256  LEU A  267  1                                  12    
HELIX   12  12 SER A  276  ALA A  282  1                                   7    
HELIX   13  13 HIS A  283  GLN A  287  5                                   5    
SHEET    1   A 5 PHE A   4  GLU A  12  0                                        
SHEET    2   A 5 VAL A  17  ASN A  23 -1  O  LYS A  20   N  GLU A   8           
SHEET    3   A 5 VAL A  29  ILE A  35 -1  O  LEU A  32   N  TYR A  19           
SHEET    4   A 5 LYS A  75  GLU A  81 -1  O  LEU A  78   N  LYS A  33           
SHEET    5   A 5 LEU A  66  THR A  72 -1  N  ASP A  68   O  VAL A  79           
SHEET    1   B 3 GLN A  85  ASP A  86  0                                        
SHEET    2   B 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
SHEET    3   B 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
CISPEP   1 PRO A  253    PRO A  254          0         0.06                     
SITE     1 AC1 14 GLY A  11  GLU A  12  GLY A  13  VAL A  18                    
SITE     2 AC1 14 ALA A  31  LYS A  33  GLU A  81  PHE A  82                    
SITE     3 AC1 14 LEU A  83  ASP A  86  GLN A 131  LEU A 134                    
SITE     4 AC1 14 ALA A 144  HOH A 420                                          
CRYST1   53.381   71.621   72.736  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.018733  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013962  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013748        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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