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Database: PDB
Entry: 2BHH
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HEADER    TRANSFERASE                             11-JAN-05   2BHH              
TITLE     HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE           
TITLE    2 INHIBITOR 4-HYDROXYPIPERINDINESULFONYL-INDIRUBINE                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CELL DIVISION PROTEIN KINASE 2;                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CYCLIN DEPENDENT KINASE 2, P33 PROTEIN KINASE;              
COMPND   5 EC: 2.7.1.37;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 7108                                        
KEYWDS    3D-STRUCTURE, ARYLAMINE N-ACETYLTRANSFERASE, ATP-BINDING,             
KEYWDS   2 CELL CYCLE, CELL DIVISION, DRUG METABOLISM, ISONIAZID,               
KEYWDS   3 MITOSIS, MYCOBACTERIA, NAT, PHOSPHORYLATION, POLYMORPHISM,           
KEYWDS   4 SERINE-THREONINE-PROTEIN KINASE, TRANSFERASE                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.SCHAEFER,R.JAUTELAT,T.BRUMBY,H.BRIEM,G.EISENBRAND,                  
AUTHOR   2 S.SCHWAHN,M.KRUEGER,U.LUECKING,O.PRIEN,G.SIEMEISTER                  
REVDAT   2   24-FEB-09 2BHH    1       VERSN                                    
REVDAT   1   09-MAR-05 2BHH    0                                                
JRNL        AUTH   M.SCHAEFER,R.JAUTELAT,T.BRUMBY,H.BRIEM,                      
JRNL        AUTH 2 G.EISENBRAND,S.SCHWAHN,M.KRUEGER,U.LUECKING,                 
JRNL        AUTH 3 O.PRIEN,G.SIEMEISTER                                         
JRNL        TITL   FROM THE INSOLUBLE DYE INDIRUBIN TOWARDS HIGHLY              
JRNL        TITL 2 ACTIVE, SOLUBLE CDK2-INHIBITORS                              
JRNL        REF    CHEMBIOCHEM                   V.   6   531 2005              
JRNL        REFN                   ISSN 1439-4227                               
JRNL        PMID   15742375                                                     
JRNL        DOI    10.1002/CBIC.200400108                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.6  ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX 2002                                             
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,ACCELRYS                   
REMARK   3               : SOFTWARE INC.(BADGER,BERARD,KUMAR,SZALMA,            
REMARK   3               : YIP,DZAKULA)                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 50.0000                        
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 8289                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.2440                          
REMARK   3   FREE R VALUE                     : 0.3252                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.7                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 809                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : NULL                 
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE                    (NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : NULL                 
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : NULL                 
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : NULL                 
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2210                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 31                                      
REMARK   3   SOLVENT ATOMS            : 69                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 48                             
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.515                                                
REMARK   3    B22 (A**2) : -12.701                                              
REMARK   3    B33 (A**2) : 10.186                                               
REMARK   3    B12 (A**2) : 0.000                                                
REMARK   3    B13 (A**2) : 0.000                                                
REMARK   3    B23 (A**2) : 0.000                                                
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.007567                        
REMARK   3   BOND ANGLES            (DEGREES) : 1.70358                         
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : 0.8                                                  
REMARK   3   BSOL        : 280                                                  
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : CDK2_ZK303084_6_PROTEIN.XPRM                   
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2BHH COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 11-JAN-05.                  
REMARK 100 THE PDBE ID CODE IS EBI-22349.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
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) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : MACSCIENCE                         
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : BRUKER AXS                         
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : SAINT                              
REMARK 200  DATA SCALING SOFTWARE          : SADABS                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 75068                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.590                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 52.680                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 8.750                              
REMARK 200  R MERGE                    (I) : 0.05000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.3500                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.59                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.70                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.15                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.24000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.200                              
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 1DM2                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 31                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA):NULL                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100MM HEPES AT PH 7.8, 10%               
REMARK 280  PEG3350 AND 0.1M NAAC                                               
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       26.83950            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       35.58400            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       34.76300            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       35.58400            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.83950            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       34.76300            
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 GENERATING THE BIOMOLECULE                                           
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: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ARG A    36                                                      
REMARK 465     LEU A    37                                                      
REMARK 465     ASP A    38                                                      
REMARK 465     THR A    39                                                      
REMARK 465     GLU A    40                                                      
REMARK 465     THR A    41                                                      
REMARK 465     GLU A    42                                                      
REMARK 465     GLY A    43                                                      
REMARK 465     VAL A    44                                                      
REMARK 465     ALA A   149                                                      
REMARK 465     ARG A   150                                                      
REMARK 465     ALA A   151                                                      
REMARK 465     PHE A   152                                                      
REMARK 465     GLY A   153                                                      
REMARK 465     VAL A   154                                                      
REMARK 465     PRO A   155                                                      
REMARK 465     VAL A   156                                                      
REMARK 465     ARG A   157                                                      
REMARK 465     THR A   158                                                      
REMARK 465     TYR A   159                                                      
REMARK 465     THR A   160                                                      
REMARK 465     HIS A   161                                                      
REMARK 465     GLU A   162                                                      
REMARK 465     VAL A   163                                                      
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   OD2  ASP A   235     NZ   LYS A   250     4456      2.15           
REMARK 500   NZ   LYS A   250     OD2  ASP A   235     4556      2.15           
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    GLU A   8      151.06    170.39                                   
REMARK 500    ARG A 126      -29.81     79.21                                   
REMARK 500    ASP A 145       80.04     32.35                                   
REMARK 500    TYR A 179       50.52   -110.74                                   
REMARK 500    PRO A 254       49.63   -103.78                                   
REMARK 500    ASP A 288       31.56    -92.40                                   
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 GLU A   12     GLY A   13                  -97.06                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE RYU A1299                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1AQ1   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR STAUROSPORINE                                    
REMARK 900 RELATED ID: 1B38   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1B39   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED                      
REMARK 900   ON THR 160                                                         
REMARK 900 RELATED ID: 1BUH   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 KINASE                          
REMARK 900  COMPLEX WITHCELL CYCLE-REGULATORY PROTEIN                           
REMARK 900  CKSHS1                                                              
REMARK 900 RELATED ID: 1CKP   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR PURVALANOL B                                     
REMARK 900 RELATED ID: 1DI8   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) IN COMPLEX WITH 4-[3-                                       
REMARK 900  HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE                            
REMARK 900 RELATED ID: 1DM2   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR HYMENIALDISINE                                   
REMARK 900 RELATED ID: 1E1V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU2058                                           
REMARK 900 RELATED ID: 1E1X   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU6027                                           
REMARK 900 RELATED ID: 1E9H   RELATED DB: PDB                                   
REMARK 900  THR 160 PHOSPHORYLATED CDK2 - HUMAN CYCLIN                          
REMARK 900  A3 COMPLEX WITH THE INHIBITOR INDIRUBIN-5-                          
REMARK 900  SULPHONATE BOUND                                                    
REMARK 900 RELATED ID: 1F5Q   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF MURINE GAMMA HERPESVIRUS                       
REMARK 900   CYCLIN COMPLEXED TO HUMAN CYCLIN DEPENDANT                         
REMARK 900  KINASE 2                                                            
REMARK 900 RELATED ID: 1FIN   RELATED DB: PDB                                   
REMARK 900  CYCLIN A - CYCLIN-DEPENDENT KINASE 2 COMPLEX                        
REMARK 900 RELATED ID: 1FQ1   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF KINASE ASSOCIATED                              
REMARK 900  PHOSPHATASE (KAP) INCOMPLEX WITH PHOSPHO-CDK2                       
REMARK 900 RELATED ID: 1FVT   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) INCOMPLEX WITH AN OXINDOLE INHIBITOR                        
REMARK 900 RELATED ID: 1FVV   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX                           
REMARK 900   WITH AN OXINDOLEINHIBITOR                                          
REMARK 900 RELATED ID: 1G5S   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT                         
REMARK 900  KINASE 2 (CDK2)IN COMPLEX WITH THE                                  
REMARK 900  INHIBITOR H717                                                      
REMARK 900 RELATED ID: 1GIH   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GII   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GIJ   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GY3   RELATED DB: PDB                                   
REMARK 900  PCDK2/CYCLIN A IN COMPLEX WITH MGADP,                               
REMARK 900  NITRATE AND PEPTIDE SUBSTRATE                                       
REMARK 900 RELATED ID: 1GZ8   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR 2-AMINO-6-(3'-METHYL-                            
REMARK 900  2'-OXO)BUTOXYPURINE                                                 
REMARK 900 RELATED ID: 1H00   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H01   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H07   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H08   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4                           
REMARK 900  -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 CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU2058                        
REMARK 900 RELATED ID: 1H1Q   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6094                        
REMARK 900 RELATED ID: 1H1R   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6086                        
REMARK 900 RELATED ID: 1H1S   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  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-                                
REMARK 900  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 CDK2/                             
REMARK 900  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 CDK2/                             
REMARK 900  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 CDK2/                             
REMARK 900  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 CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH A 6-                                        
REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
REMARK 900 RELATED ID: 1OKU   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ALA-                            
REMARK 900  ALA-ABU-ARG-ER-LEU-ILE-(P-F-PHE)-NH2                                
REMARK 900 RELATED ID: 1OKV   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-                            
REMARK 900  ARG-LEU-ILE-PHE-NH2                                                 
REMARK 900 RELATED ID: 1OKW   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR AC-ARG-                           
REMARK 900  ARG-LEU-ASN-(M-CL-PHE)-NH2                                          
REMARK 900 RELATED ID: 1OL1   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-CIT-                            
REMARK 900  CIT-LEU-ILE-(P-F-PHE)-NH2                                           
REMARK 900 RELATED ID: 1OL2   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-                            
REMARK 900  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 4,5,6,7-                                  
REMARK 900  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 H-ARG-                            
REMARK 900  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: 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: 2BKZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611                          
DBREF  2BHH A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQRES   1 A  298  MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU GLY          
SEQRES   2 A  298  THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU THR          
SEQRES   3 A  298  GLY GLU VAL VAL ALA LEU 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              
HET    RYU  A1299      31                                                       
HETNAM     RYU (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-                     
HETNAM   2 RYU  YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-                         
HETNAM   3 RYU  BIINDOL-2'(1'H)-ONE                                             
HETSYN     RYU  4-HYDROXYPIPERINDINESULFONYL-INDIRUBINE                         
FORMUL   2  RYU    C22 H23 N3 O5 S                                              
FORMUL   3  HOH   *69(H2 O1)                                                    
HELIX    1   1 SER A   46  LEU A   55  1                                  10    
HELIX    2   2 LYS A   56  LEU A   58  5                                   3    
HELIX    3   3 LEU A   87  ALA A   93  1                                   7    
HELIX    4   4 PRO A  100  HIS A  121  1                                  22    
HELIX    5   5 LYS A  129  GLN A  131  5                                   3    
HELIX    6   6 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  LEU A  281  1                                   6    
HELIX   13  13 ALA A  282  VAL A  289  5                                   8    
SHEET    1  AA 5 PHE A   4  GLY A  11  0                                        
SHEET    2  AA 5 VAL A  17  ASN A  23 -1  O  VAL A  18   N  ILE A  10           
SHEET    3  AA 5 VAL A  29  LYS A  34 -1  O  VAL A  30   N  ALA A  21           
SHEET    4  AA 5 LYS A  75  GLU A  81 -1  O  LEU A  78   N  LYS A  33           
SHEET    5  AA 5 LEU A  66  THR A  72 -1  O  ASP A  68   N  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           
CISPEP   1 PRO A  253    PRO A  254          0         0.22                     
SITE     1 AC1 15 ILE A  10  GLU A  12  VAL A  18  ALA A  31                    
SITE     2 AC1 15 LYS A  33  PHE A  80  GLU A  81  PHE A  82                    
SITE     3 AC1 15 LEU A  83  HIS A  84  ASP A  86  ASN A 132                    
SITE     4 AC1 15 LEU A 134  ALA A 144  ASP A 145                               
CRYST1   53.679   69.526   71.168  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      0.018629  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014383  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014051        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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