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Database: PDB
Entry: 2WEV
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HEADER    TRANSFERASE                             01-APR-09   2WEV              
TITLE     TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF CDK2,            
TITLE    2 CYCLIN A THROUGH STRUCTURE GUIDED DESIGN                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CELL DIVISION PROTEIN KINASE 2;                            
COMPND   3 CHAIN: A, C;                                                         
COMPND   4 SYNONYM: CYCLIN-DEPENDENT KINASE 2, P33 PROTEIN KINASE;              
COMPND   5 EC: 2.7.1.37;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 OTHER_DETAILS: TRIAZOL-1-METHYL-PYRIMIDIN INHIBITOR;                 
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: CYCLIN-A2;                                                 
COMPND  10 CHAIN: B, D;                                                         
COMPND  11 FRAGMENT: RESIDUES 173-432;                                          
COMPND  12 SYNONYM: CYCLIN-A;                                                   
COMPND  13 ENGINEERED: YES;                                                     
COMPND  14 OTHER_DETAILS: CAP-TETRAPEPTIDE INHIBITOR;                           
COMPND  15 MOL_ID: 3;                                                           
COMPND  16 MOLECULE: ARG-ARG-B3L-MEA;                                           
COMPND  17 CHAIN: E, F                                                          
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   6 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   8 EXPRESSION_SYSTEM_CELL_LINE: SF9;                                    
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_COMMON: HUMAN;                                              
SOURCE  13 ORGANISM_TAXID: 9606;                                                
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  16 MOL_ID: 3;                                                           
SOURCE  17 SYNTHETIC: YES;                                                      
SOURCE  18 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
SOURCE  19 ORGANISM_TAXID: 32630                                                
KEYWDS    CDK2, KINASE, CYCLIN, ACTIVE, NUCLEUS, MITOSIS,                       
KEYWDS   2 SERINE/THREONINE-PROTEIN KINASE, CYTOPLASM, INHIBITION,              
KEYWDS   3 CELL CYCLE, ATP-BINDING, CELL DIVISION, PHOSPHOPROTEIN,              
KEYWDS   4 NUCLEOTIDE-BINDING, TRANSFERASE, POLYMORPHISM,                       
KEYWDS   5 BETA-PEPTIDE, CYCLIN GROOVE                                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.KONTOPIDIS,M.J.ANDREWS,C.MCINNES,A.PLATER,L.INNES,                  
AUTHOR   2 S.RENACHOWSKI,A.COWAN,P.M.FISCHER                                    
REVDAT   3   08-FEB-17 2WEV    1       SOURCE REMARK VERSN                      
REVDAT   2   12-MAY-10 2WEV    1       JRNL   REMARK HETSYN FORMUL              
REVDAT   2 2                           HETATM                                   
REVDAT   1   09-JUN-09 2WEV    0                                                
SPRSDE     09-JUN-09 2WEV      2C5P                                             
JRNL        AUTH   G.KONTOPIDIS,M.J.ANDREWS,C.MCINNES,A.PLATER,                 
JRNL        AUTH 2 L.INNES,S.RENACHOWSKI,A.COWAN,P.M.FISCHER                    
JRNL        TITL   TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS            
JRNL        TITL 2 OF CYCLIN-DEPENDENT KINASE 2-CYCLIN A THROUGH                
JRNL        TITL 3 STRUCTURE-GUIDED DESIGN.                                     
JRNL        REF    CHEMMEDCHEM                   V.   4  1120 2009              
JRNL        REFN                   ISSN 1860-7179                               
JRNL        PMID   19472269                                                     
JRNL        DOI    10.1002/CMDC.200900093                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.05                          
REMARK   3   NUMBER OF REFLECTIONS             : 55318                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.18992                         
REMARK   3   R VALUE            (WORKING SET) : 0.18710                         
REMARK   3   FREE R VALUE                     : 0.24270                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  5.0                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 2926                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.300                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.360                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3042                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 72.29                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.186                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 128                          
REMARK   3   BIN FREE R VALUE                    : 0.233                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 8928                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 186                                     
REMARK   3   SOLVENT ATOMS            : 545                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.276                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.73                                                 
REMARK   3    B22 (A**2) : -0.92                                                
REMARK   3    B33 (A**2) : -0.81                                                
REMARK   3    B12 (A**2) : 0.00                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.338         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.241         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.159         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 6.365         
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.930                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.885                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  9347 ; 0.015 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  6316 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES): 12695 ; 1.354 ; 1.998       
REMARK   3   BOND ANGLES OTHERS          (DEGREES): 15458 ; 0.895 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):  1106 ; 6.798 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   395 ;40.512 ;23.975       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1617 ;15.650 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    44 ;14.814 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):  1425 ; 0.088 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A): 10087 ; 0.005 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  1813 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  2066 ; 0.219 ; 0.300       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  6537 ; 0.210 ; 0.300       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  4550 ; 0.185 ; 0.500       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  4448 ; 0.094 ; 0.500       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   769 ; 0.200 ; 0.500       
REMARK   3   H-BOND (X...Y) OTHERS             (A):     1 ; 0.215 ; 0.500       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    23 ; 0.204 ; 0.300       
REMARK   3   SYMMETRY VDW OTHERS               (A):    47 ; 0.209 ; 0.300       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    26 ; 0.267 ; 0.500       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  5736 ; 1.200 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  2198 ; 0.282 ; 1.500       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  9039 ; 1.974 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  4111 ; 2.878 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  3655 ; 4.281 ; 4.500       
REMARK   3                                                                      
REMARK   3  ANISOTROPIC THERMAL FACTOR RESTRAINTS.   COUNT   RMS    WEIGHT      
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 2                                 
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               :   1                                
REMARK   3     CHAIN NAMES                    : A C                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP :    1                            
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A      1       A     298      5                      
REMARK   3           1     C      1       C     298      5                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  1    A    (A):   1737 ;  0.40 ;  0.50           
REMARK   3   LOOSE POSITIONAL   1    A    (A):   2319 ;  0.74 ;  5.00           
REMARK   3   MEDIUM THERMAL     1    A (A**2):   1737 ;  1.69 ;  2.00           
REMARK   3   LOOSE THERMAL      1    A (A**2):   2319 ;  2.72 ; 10.00           
REMARK   3   MEDIUM POSITIONAL  1    C    (A):   1737 ;  0.40 ;  0.50           
REMARK   3   LOOSE POSITIONAL   1    C    (A):   2319 ;  0.74 ;  5.00           
REMARK   3   MEDIUM THERMAL     1    C (A**2):   1737 ;  1.69 ;  2.00           
REMARK   3   LOOSE THERMAL      1    C (A**2):   2319 ;  2.72 ; 10.00           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               :   2                                
REMARK   3     CHAIN NAMES                    : B D                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP :    1                            
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     B    175       B     432      5                      
REMARK   3           1     D    175       D     432      5                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  2    B    (A):   1523 ;  0.25 ;  0.50           
REMARK   3   LOOSE POSITIONAL   2    B    (A):   1991 ;  0.58 ;  5.00           
REMARK   3   MEDIUM THERMAL     2    B (A**2):   1523 ;  1.20 ;  2.00           
REMARK   3   LOOSE THERMAL      2    B (A**2):   1991 ;  1.97 ; 10.00           
REMARK   3   MEDIUM POSITIONAL  2    D    (A):   1523 ;  0.25 ;  0.50           
REMARK   3   LOOSE POSITIONAL   2    D    (A):   1991 ;  0.58 ;  5.00           
REMARK   3   MEDIUM THERMAL     2    D (A**2):   1523 ;  1.20 ;  2.00           
REMARK   3   LOOSE THERMAL      2    D (A**2):   1991 ;  1.97 ; 10.00           
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3   RIDING POSITIONS.                                                  
REMARK   4                                                                      
REMARK   4 2WEV COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 02-APR-09.                  
REMARK 100 THE PDBE ID CODE IS EBI-39212.                                       
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                                
REMARK 200  PH                             : 7.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.933                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 60655                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.30                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.4                               
REMARK 200  DATA REDUNDANCY                : 4.1                                
REMARK 200  R MERGE                    (I) : 0.09                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.70                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.42                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 80.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.28                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1OL1                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 50.02                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.48                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG3350 30% V/V, 0.1M                    
REMARK 280  TRI-SODIUM CITRATE                                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       37.26150            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       79.23100            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       56.92200            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       79.23100            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       37.26150            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       56.92200            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY.  THE REMARK MAY ALSO PROVIDE INFORMATION ON              
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 4740 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 28350 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -18.6 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, E                               
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 4680 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 29450 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -16.9 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D, F                               
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ARG A   297                                                      
REMARK 465     LEU A   298                                                      
REMARK 465     ASN B   173                                                      
REMARK 465     GLU B   174                                                      
REMARK 465     LEU C   298                                                      
REMARK 465     ASN D   173                                                      
REMARK 465     GLU D   174                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LEU A 296    O                                                   
REMARK 470     LEU B 432    O                                                   
REMARK 470     ARG C 297    NH1  NH2                                            
REMARK 470     ARG C 297    CA   C    O    CB   CG   CD   NE   CZ               
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    ARG E   3   CD    ARG E   3   NE     -0.129                       
REMARK 500    ARG E   3   CG    ARG E   3   CD     -0.176                       
REMARK 500    ARG F   3   CD    ARG F   3   NE     -0.117                       
REMARK 500    ARG F   3   CG    ARG F   3   CD     -0.175                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    LEU A  96      -63.44     92.25                                   
REMARK 500    ARG A 126      -15.41     79.69                                   
REMARK 500    ASP A 145       89.74     60.01                                   
REMARK 500    THR A 165      137.63    143.37                                   
REMARK 500    PRO B 176       -4.81    -42.57                                   
REMARK 500    TRP B 372      107.75    -38.26                                   
REMARK 500    VAL B 421      -46.70    -24.13                                   
REMARK 500    SER B 422        4.44    -69.12                                   
REMARK 500    THR C  41     -133.41     12.69                                   
REMARK 500    LEU C  96      -25.17     69.67                                   
REMARK 500    ARG C 126      -12.39     81.44                                   
REMARK 500    ASP C 127       50.12   -146.06                                   
REMARK 500    ASP C 145       84.34     61.33                                   
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 C   12     GLY C   13                  135.67                    
REMARK 500 LEU C   37     ASP C   38                  145.97                    
REMARK 500 VAL C  163     VAL C  164                 -144.33                    
REMARK 500 VAL C  164     THR C  165                  139.43                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    ARG E   3         0.29    SIDE CHAIN                              
REMARK 500    ARG F   3         0.14    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600 4 ((2 AMINO 4 METHYL THIAZOL 5 YL) PYRIMIDIN 2 YL) (3 NITRO          
REMARK 600  PHENYL) AMINE (CK7): CDK2 BOUND LIGAND                              
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CK7 A1297                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CK7 C1298                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
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: 1PYE   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF CDK2 WITH INHIBITOR                            
REMARK 900 RELATED ID: 2VTH   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
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: 2B53   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
REMARK 900  COMPLEXED WITH DIN-234325                                           
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: 1OKV   RELATED DB: PDB                                   
REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-                            
REMARK 900  ARG-LEU-ILE-PHE-NH2                                                 
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: 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: 2BHH   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 4-                                       
REMARK 900  HYDROXYPIPERINDINESULFONYL-INDIRUBINE                               
REMARK 900 RELATED ID: 2VTA   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2UUE   RELATED DB: PDB                                   
REMARK 900  REPLACE: A STRATEGY FOR ITERATIVE DESIGN OF                         
REMARK 900   CYCLIN BINDING GROOVE INHIBITORS                                   
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: 1E1V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU2058                                           
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: 1H27   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P27                                       
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: 2B52   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
REMARK 900  COMPLEXED WITH DPH-042562                                           
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: 1FIN   RELATED DB: PDB                                   
REMARK 900  CYCLIN A - CYCLIN-DEPENDENT KINASE 2 COMPLEX                        
REMARK 900 RELATED ID: 2C5O   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C68   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
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: 2VTT   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2VTQ   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2C4G   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514                          
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: 1W0X   RELATED DB: PDB                                   
REMARK 900  CRYSTALS STRUCTURE OF HUMAN CDK2 IN COMPLEX                         
REMARK 900   WITH THE INHIBITOR OLOMOUCINE.                                     
REMARK 900 RELATED ID: 2W05   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH AN                                
REMARK 900  IMIDAZOLYL PYRIMIDINE, COMPOUND 5B                                  
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: 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: 1HCK   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 2A0C   RELATED DB: PDB                                   
REMARK 900  HUMAN CDK2 IN COMPLEX WITH OLOMOUCINE II,                           
REMARK 900  A NOVEL 2,6,9-TRISUBSTITUTED PURINE CYCLIN                          
REMARK 900  -DEPENDENT KINASE INHIBITOR                                         
REMARK 900 RELATED ID: 1JSU   RELATED DB: PDB                                   
REMARK 900  P27(KIP1)/CYCLIN A/CDK2 COMPLEX                                     
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: 2UZE   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
REMARK 900 RELATED ID: 2VTM   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2V0D   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A THIAZOLIDINONE 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: 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: 2IW8   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-                             
REMARK 900  CYCLIN A F82H-L83V-H84D MUTANT WITH AN                              
REMARK 900  O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR                                
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: 1HCL   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1PW2   RELATED DB: PDB                                   
REMARK 900  APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT                             
REMARK 900  KINASE 2                                                            
REMARK 900 RELATED ID: 2W06   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH AN                                
REMARK 900  IMIDAZOLYL PYRIMIDINE, COMPOUND 5C                                  
REMARK 900 RELATED ID: 2VTN   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
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: 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: 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: 1B38   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
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: 1VYW   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2/CYCLIN A WITH PNU-292137                          
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: 2C69   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE 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: 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: 2C6I   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 1YKR   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF CDK2 WITH AN                                   
REMARK 900  AMINOIMIDAZO PYRIDINEINHIBITOR                                      
REMARK 900 RELATED ID: 2W17   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH THE IMIDAZOLE                                  
REMARK 900  PYRIMIDINE AMIDE, COMPOUND (S)-8B                                   
REMARK 900 RELATED ID: 2UZD   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
REMARK 900 RELATED ID: 2C6K   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2C5Y   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 1WCC   RELATED DB: PDB                                   
REMARK 900  SCREENING FOR FRAGMENT BINDING BY X-RAY                             
REMARK 900  CRYSTALLOGRAPHY                                                     
REMARK 900 RELATED ID: 2J9M   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF CDK2 IN COMPLEX WITH                           
REMARK 900  MACROCYCLIC AMINOPYRIMIDINE                                         
REMARK 900 RELATED ID: 1VYZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-181227                         
REMARK 900 RELATED ID: 2VTI   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
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: 1W98   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURAL BASIS OF CDK2 ACTIVATION BY                          
REMARK 900  CYCLIN E                                                            
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: 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: 2VTS   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2UZN   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
REMARK 900 RELATED ID: 2B54   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CKD2)                              
REMARK 900  COMPLEXED WITH DIN-232305                                           
REMARK 900 RELATED ID: 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: 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: 2UZL   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
REMARK 900 RELATED ID: 2CCI   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF PHOSPHO-CDK2 CYCLIN A                          
REMARK 900  IN COMPLEX WITH A PEPTIDE CONTAINING BOTH                           
REMARK 900  THE SUBSTRATE AND RECRUITMENT SITES OF CDC6                         
REMARK 900 RELATED ID: 2BKZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611                          
REMARK 900 RELATED ID: 2G9X   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF THR 160 PHOSPHORYLATED CDK2/                           
REMARK 900  CYCLIN A INCOMPLEX WITH THE INHIBITOR NU6271                        
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: 2IW6   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-                             
REMARK 900  CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE                      
REMARK 900   INHIBITOR                                                          
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: 1R78   RELATED DB: PDB                                   
REMARK 900  CDK2 COMPLEX WITH A 4-ALKYNYL OXINDOLE                              
REMARK 900  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: 2IW9   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-                             
REMARK 900  CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE                      
REMARK 900   INHIBITOR                                                          
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: 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: 2BPM   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529                          
REMARK 900 RELATED ID: 2BTS   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032                         
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: 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: 2A4L   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 IN COMPLEX                          
REMARK 900  WITH ROSCOVITINE                                                    
REMARK 900 RELATED ID: 2VTP   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2C6T   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
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: 1QMZ   RELATED DB: PDB                                   
REMARK 900  PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE                             
REMARK 900  PEPTIDE COMPLEX                                                     
REMARK 900 RELATED ID: 2W1H   RELATED DB: PDB                                   
REMARK 900  FRAGMENT-BASED DISCOVERY OF THE PYRAZOL-4-                          
REMARK 900  YL UREA (AT9283), A MULTI-TARGETED KINASE                           
REMARK 900  INHIBITOR WITH POTENT AURORA KINASE ACTIVITY                        
REMARK 900 RELATED ID: 2VU3   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2B55   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
REMARK 900  COMPLEXED WITHINDENOPYRAXOLE DIN-101312                             
REMARK 900 RELATED ID: 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: 1PF8   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN-DEPENDENT                         
REMARK 900  KINASE 2COMPLEXED WITH A NUCLEOSIDE INHIBITOR                       
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: 2C5V   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2JGZ   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF PHOSPHO-CDK2 IN COMPLEX                        
REMARK 900   WITH CYCLIN B                                                      
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: 1URW   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-B]                              
REMARK 900  PYRIDAZINE                                                          
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: 2C6L   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
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: 2C6O   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
REMARK 900 RELATED ID: 2VTL   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
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: 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: 2UZB   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
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: 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: 2VTJ   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2CJM   RELATED DB: PDB                                   
REMARK 900  MECHANISM OF CDK INHIBITION BY ACTIVE SITE                          
REMARK 900  PHOSPHORYLATION: CDK2 Y15P T160P IN COMPLEX                         
REMARK 900  WITH CYCLIN A STRUCTURE                                             
REMARK 900 RELATED ID: 2C5N   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C5X   RELATED DB: PDB                                   
REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
REMARK 900   DESIGN                                                             
REMARK 900 RELATED ID: 2C6M   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
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: 2V22   RELATED DB: PDB                                   
REMARK 900  REPLACE: A STRATEGY FOR ITERATIVE DESIGN OF                         
REMARK 900   CYCLIN BINDING GROOVE INHIBITORS                                   
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: 1GII   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 2VV9   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH AN IMIDAZOLE PIPERAZINE                        
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: 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: 1DM2   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR HYMENIALDISINE                                   
REMARK 900 RELATED ID: 2VTO   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
REMARK 900 RELATED ID: 2UZO   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
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: 2EXM   RELATED DB: PDB                                   
REMARK 900  HUMAN CDK2 IN COMPLEX WITH ISOPENTENYLADENINE                       
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: 2CLX   RELATED DB: PDB                                   
REMARK 900  4-ARYLAZO-3,5-DIAMINO-1H-PYRAZOLE CDK                               
REMARK 900  INHIBITORS: SAR STUDY, CRYSTAL STRUCTURE IN                         
REMARK 900  COMPLEX WITH CDK2, SELECTIVITY, AND CELLULAR                        
REMARK 900  EFFECTS                                                             
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: 2CCH   RELATED DB: PDB                                   
REMARK 900  THE CRYSTAL STRUCTURE OF CDK2 CYCLIN A IN                           
REMARK 900   COMPLEX WITH A SUBSTRATE PEPTIDE DERIVED                           
REMARK 900  FROM CDC MODIFIED WITH A GAMMA-LINKED ATP                           
REMARK 900   ANALOGUE                                                           
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: 2BTR   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873                         
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: 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: 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: 1CKP   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR PURVALANOL B                                     
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: 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: 1H28   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P107                                      
REMARK 900 RELATED ID: 2VTR   RELATED DB: PDB                                   
REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
REMARK 900  DESIGN.                                                             
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: 1E1X   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU6027                                           
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: 1Y8Y   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
REMARK 900  WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR                          
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 FRACTION 172-432 CRYSTALLISED IN COMPLEX WITH CDK2                   
DBREF  2WEV A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  2WEV B  173   432  UNP    P20248   CCNA2_HUMAN    173    432             
DBREF  2WEV C    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  2WEV D  173   432  UNP    P20248   CCNA2_HUMAN    173    432             
DBREF  2WEV E    1     6  PDB    2WEV     2WEV             1      6             
DBREF  2WEV F    1     6  PDB    2WEV     2WEV             1      6             
SEQRES   1 A  298  MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU GLY          
SEQRES   2 A  298  THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU THR          
SEQRES   3 A  298  GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG LEU ASP THR          
SEQRES   4 A  298  GLU THR GLU GLY VAL PRO SER THR ALA ILE ARG GLU ILE          
SEQRES   5 A  298  SER LEU LEU LYS GLU LEU ASN HIS PRO ASN ILE VAL LYS          
SEQRES   6 A  298  LEU LEU ASP VAL ILE HIS THR GLU ASN LYS LEU TYR LEU          
SEQRES   7 A  298  VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS LYS PHE MET          
SEQRES   8 A  298  ASP ALA SER ALA LEU THR GLY ILE PRO LEU PRO LEU ILE          
SEQRES   9 A  298  LYS SER TYR LEU PHE GLN LEU LEU GLN GLY LEU ALA PHE          
SEQRES  10 A  298  CYS HIS SER HIS ARG VAL LEU HIS ARG ASP LEU LYS PRO          
SEQRES  11 A  298  GLN ASN LEU LEU ILE ASN THR GLU GLY ALA ILE LYS LEU          
SEQRES  12 A  298  ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY VAL PRO VAL          
SEQRES  13 A  298  ARG THR TYR THR HIS GLU VAL VAL THR LEU TRP TYR ARG          
SEQRES  14 A  298  ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR TYR SER THR          
SEQRES  15 A  298  ALA VAL ASP ILE TRP SER LEU GLY CYS ILE PHE ALA GLU          
SEQRES  16 A  298  MET VAL THR ARG ARG ALA LEU PHE PRO GLY ASP SER GLU          
SEQRES  17 A  298  ILE ASP GLN LEU PHE ARG ILE PHE ARG THR LEU GLY THR          
SEQRES  18 A  298  PRO ASP GLU VAL VAL TRP PRO GLY VAL THR SER MET PRO          
SEQRES  19 A  298  ASP TYR LYS PRO SER PHE PRO LYS TRP ALA ARG GLN ASP          
SEQRES  20 A  298  PHE SER LYS VAL VAL PRO PRO LEU ASP GLU ASP GLY ARG          
SEQRES  21 A  298  SER LEU LEU SER GLN MET LEU HIS TYR ASP PRO ASN LYS          
SEQRES  22 A  298  ARG ILE SER ALA LYS ALA ALA LEU ALA HIS PRO PHE PHE          
SEQRES  23 A  298  GLN ASP VAL THR LYS PRO VAL PRO HIS LEU ARG LEU              
SEQRES   1 B  260  ASN GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR TYR          
SEQRES   2 B  260  LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL GLY          
SEQRES   3 B  260  TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER MET ARG          
SEQRES   4 B  260  ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU GLU          
SEQRES   5 B  260  TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL ASN          
SEQRES   6 B  260  TYR ILE ASP ARG PHE LEU SER SER MET SER VAL LEU ARG          
SEQRES   7 B  260  GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU LEU          
SEQRES   8 B  260  ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL ALA          
SEQRES   9 B  260  GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS LYS          
SEQRES  10 B  260  GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL LEU          
SEQRES  11 B  260  THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE LEU          
SEQRES  12 B  260  THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS LYS          
SEQRES  13 B  260  VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER LEU          
SEQRES  14 B  260  ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER VAL          
SEQRES  15 B  260  ILE ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR VAL          
SEQRES  16 B  260  THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS THR          
SEQRES  17 B  260  GLY TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET ASP          
SEQRES  18 B  260  LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA GLN          
SEQRES  19 B  260  GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR HIS          
SEQRES  20 B  260  GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN LEU          
SEQRES   1 C  298  MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU GLY          
SEQRES   2 C  298  THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU THR          
SEQRES   3 C  298  GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG LEU ASP THR          
SEQRES   4 C  298  GLU THR GLU GLY VAL PRO SER THR ALA ILE ARG GLU ILE          
SEQRES   5 C  298  SER LEU LEU LYS GLU LEU ASN HIS PRO ASN ILE VAL LYS          
SEQRES   6 C  298  LEU LEU ASP VAL ILE HIS THR GLU ASN LYS LEU TYR LEU          
SEQRES   7 C  298  VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS LYS PHE MET          
SEQRES   8 C  298  ASP ALA SER ALA LEU THR GLY ILE PRO LEU PRO LEU ILE          
SEQRES   9 C  298  LYS SER TYR LEU PHE GLN LEU LEU GLN GLY LEU ALA PHE          
SEQRES  10 C  298  CYS HIS SER HIS ARG VAL LEU HIS ARG ASP LEU LYS PRO          
SEQRES  11 C  298  GLN ASN LEU LEU ILE ASN THR GLU GLY ALA ILE LYS LEU          
SEQRES  12 C  298  ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY VAL PRO VAL          
SEQRES  13 C  298  ARG THR TYR THR HIS GLU VAL VAL THR LEU TRP TYR ARG          
SEQRES  14 C  298  ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR TYR SER THR          
SEQRES  15 C  298  ALA VAL ASP ILE TRP SER LEU GLY CYS ILE PHE ALA GLU          
SEQRES  16 C  298  MET VAL THR ARG ARG ALA LEU PHE PRO GLY ASP SER GLU          
SEQRES  17 C  298  ILE ASP GLN LEU PHE ARG ILE PHE ARG THR LEU GLY THR          
SEQRES  18 C  298  PRO ASP GLU VAL VAL TRP PRO GLY VAL THR SER MET PRO          
SEQRES  19 C  298  ASP TYR LYS PRO SER PHE PRO LYS TRP ALA ARG GLN ASP          
SEQRES  20 C  298  PHE SER LYS VAL VAL PRO PRO LEU ASP GLU ASP GLY ARG          
SEQRES  21 C  298  SER LEU LEU SER GLN MET LEU HIS TYR ASP PRO ASN LYS          
SEQRES  22 C  298  ARG ILE SER ALA LYS ALA ALA LEU ALA HIS PRO PHE PHE          
SEQRES  23 C  298  GLN ASP VAL THR LYS PRO VAL PRO HIS LEU ARG LEU              
SEQRES   1 D  260  ASN GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR TYR          
SEQRES   2 D  260  LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL GLY          
SEQRES   3 D  260  TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER MET ARG          
SEQRES   4 D  260  ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU GLU          
SEQRES   5 D  260  TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL ASN          
SEQRES   6 D  260  TYR ILE ASP ARG PHE LEU SER SER MET SER VAL LEU ARG          
SEQRES   7 D  260  GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU LEU          
SEQRES   8 D  260  ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL ALA          
SEQRES   9 D  260  GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS LYS          
SEQRES  10 D  260  GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL LEU          
SEQRES  11 D  260  THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE LEU          
SEQRES  12 D  260  THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS LYS          
SEQRES  13 D  260  VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER LEU          
SEQRES  14 D  260  ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER VAL          
SEQRES  15 D  260  ILE ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR VAL          
SEQRES  16 D  260  THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS THR          
SEQRES  17 D  260  GLY TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET ASP          
SEQRES  18 D  260  LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA GLN          
SEQRES  19 D  260  GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR HIS          
SEQRES  20 D  260  GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN LEU          
SEQRES   1 E    6  ACE ARG ARG B3L MEA NH2                                      
SEQRES   1 F    6  ACE ARG ARG B3L MEA NH2                                      
MODRES 2WEV B3L E    4  LEU  LEUCINE-DERIVATIVE                                 
MODRES 2WEV B3L F    4  LEU  LEUCINE-DERIVATIVE                                 
MODRES 2WEV MEA E    5  PHE  N-METHYLPHENYLALANINE                              
MODRES 2WEV MEA F    5  PHE  N-METHYLPHENYLALANINE                              
HET    CK7  A1297      23                                                       
HET    CK7  C1298      69                                                       
HET    ACE  E   1       3                                                       
HET    B3L  E   4       9                                                       
HET    MEA  E   5      12                                                       
HET    NH2  E   6       1                                                       
HET    ACE  F   1       3                                                       
HET    B3L  F   4       9                                                       
HET    MEA  F   5      12                                                       
HET    NH2  F   6       1                                                       
HETNAM     CK7 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-                    
HETNAM   2 CK7  2-YL]-(3-NITRO-PHENYL)-AMINE                                    
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     B3L (3S)-3-AMINO-5-METHYLHEXANOIC ACID                               
HETNAM     MEA N-METHYLPHENYLALANINE                                            
HETNAM     NH2 AMINO GROUP                                                      
HETSYN     B3L (S)-BETA-3-HOMOLEUCINE                                           
FORMUL   7  CK7    2(C14 H12 N6 O2 S)                                           
FORMUL   8  ACE    2(C2 H4 O)                                                   
FORMUL   9  B3L    2(C7 H15 N O2)                                               
FORMUL  10  MEA    2(C10 H13 N O2)                                              
FORMUL  11  NH2    2(H2 N)                                                      
FORMUL  12  HOH   *545(H2 O)                                                    
HELIX    1   1 PRO A   45  LEU A   58  1                                  14    
HELIX    2   2 LEU A   87  SER A   94  1                                   8    
HELIX    3   3 PRO A  100  HIS A  121  1                                  22    
HELIX    4   4 LYS A  129  GLN A  131  5                                   3    
HELIX    5   5 ALA A  170  LEU A  175  1                                   6    
HELIX    6   6 THR A  182  ARG A  199  1                                  18    
HELIX    7   7 SER A  207  GLY A  220  1                                  14    
HELIX    8   8 GLY A  229  MET A  233  5                                   5    
HELIX    9   9 ASP A  247  VAL A  252  1                                   6    
HELIX   10  10 ASP A  256  LEU A  267  1                                  12    
HELIX   11  11 SER A  276  ALA A  282  1                                   7    
HELIX   12  12 HIS A  283  GLN A  287  5                                   5    
HELIX   13  13 TYR B  178  CYS B  193  1                                  16    
HELIX   14  14 THR B  207  TYR B  225  1                                  19    
HELIX   15  15 GLN B  228  MET B  246  1                                  19    
HELIX   16  16 LYS B  252  GLU B  269  1                                  18    
HELIX   17  17 GLU B  274  ILE B  281  1                                   8    
HELIX   18  18 THR B  287  LEU B  302  1                                  16    
HELIX   19  19 THR B  310  PHE B  319  1                                  10    
HELIX   20  20 LEU B  320  GLN B  322  5                                   3    
HELIX   21  21 ASN B  326  SER B  340  1                                  15    
HELIX   22  22 ASP B  343  LEU B  348  1                                   6    
HELIX   23  23 LEU B  351  GLY B  369  1                                  19    
HELIX   24  24 PRO B  373  GLY B  381  1                                   9    
HELIX   25  25 LEU B  384  SER B  386  5                                   3    
HELIX   26  26 LEU B  387  ALA B  401  1                                  15    
HELIX   27  27 PRO B  402  HIS B  404  5                                   3    
HELIX   28  28 GLN B  407  TYR B  413  1                                   7    
HELIX   29  29 LYS B  414  HIS B  419  5                                   6    
HELIX   30  30 GLY B  420  LEU B  424  5                                   5    
HELIX   31  31 PRO C   45  LYS C   56  1                                  12    
HELIX   32  32 LEU C   87  ALA C   95  1                                   9    
HELIX   33  33 PRO C  100  HIS C  121  1                                  22    
HELIX   34  34 LYS C  129  GLN C  131  5                                   3    
HELIX   35  35 ALA C  170  LEU C  175  1                                   6    
HELIX   36  36 THR C  182  ARG C  199  1                                  18    
HELIX   37  37 SER C  207  GLY C  220  1                                  14    
HELIX   38  38 GLY C  229  MET C  233  5                                   5    
HELIX   39  39 ASP C  247  VAL C  251  5                                   5    
HELIX   40  40 ASP C  256  LEU C  267  1                                  12    
HELIX   41  41 SER C  276  ALA C  282  1                                   7    
HELIX   42  42 HIS C  283  VAL C  289  5                                   7    
HELIX   43  43 TYR D  178  CYS D  193  1                                  16    
HELIX   44  44 TYR D  199  GLN D  203  5                                   5    
HELIX   45  45 THR D  207  TYR D  225  1                                  19    
HELIX   46  46 GLN D  228  MET D  246  1                                  19    
HELIX   47  47 LEU D  249  GLY D  251  5                                   3    
HELIX   48  48 LYS D  252  GLU D  269  1                                  18    
HELIX   49  49 GLU D  274  ILE D  281  1                                   8    
HELIX   50  50 THR D  287  LEU D  302  1                                  16    
HELIX   51  51 THR D  310  LEU D  320  1                                  11    
HELIX   52  52 ASN D  326  LEU D  341  1                                  16    
HELIX   53  53 ASP D  343  LEU D  348  1                                   6    
HELIX   54  54 LEU D  351  THR D  368  1                                  18    
HELIX   55  55 PRO D  373  GLY D  381  1                                   9    
HELIX   56  56 THR D  383  ALA D  401  1                                  19    
HELIX   57  57 PRO D  402  HIS D  404  5                                   3    
HELIX   58  58 GLN D  407  TYR D  413  1                                   7    
HELIX   59  59 LYS D  414  HIS D  419  5                                   6    
SHEET    1  AA 5 PHE A   4  GLY A  13  0                                        
SHEET    2  AA 5 GLY A  16  ASN A  23 -1  O  GLY A  16   N  GLY A  13           
SHEET    3  AA 5 VAL A  29  ILE A  35 -1  O  VAL A  30   N  ALA A  21           
SHEET    4  AA 5 LEU A  76  GLU A  81 -1  O  LEU A  76   N  ILE A  35           
SHEET    5  AA 5 LEU A  66  HIS A  71 -1  N  LEU A  67   O  VAL A  79           
SHEET    1  AB 3 GLN A  85  ASP A  86  0                                        
SHEET    2  AB 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
SHEET    3  AB 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
SHEET    1  AC 2 VAL A 123  LEU A 124  0                                        
SHEET    2  AC 2 ARG A 150  ALA A 151 -1  O  ARG A 150   N  LEU A 124           
SHEET    1  CA 5 PHE C   4  GLU C  12  0                                        
SHEET    2  CA 5 VAL C  17  ASN C  23 -1  O  VAL C  18   N  ILE C  10           
SHEET    3  CA 5 VAL C  29  ARG C  36 -1  O  VAL C  30   N  ALA C  21           
SHEET    4  CA 5 LYS C  75  GLU C  81 -1  O  LEU C  76   N  ILE C  35           
SHEET    5  CA 5 LEU C  66  HIS C  71 -1  N  LEU C  67   O  VAL C  79           
SHEET    1  CB 3 GLN C  85  ASP C  86  0                                        
SHEET    2  CB 3 LEU C 133  ILE C 135 -1  O  ILE C 135   N  GLN C  85           
SHEET    3  CB 3 ILE C 141  LEU C 143 -1  O  LYS C 142   N  LEU C 134           
SHEET    1  CC 2 VAL C 123  LEU C 124  0                                        
SHEET    2  CC 2 ARG C 150  ALA C 151 -1  O  ARG C 150   N  LEU C 124           
LINK         C   ACE E   1                 N   ARG E   2     1555   1555  1.34  
LINK         C   ARG E   3                 N   B3L E   4     1555   1555  1.34  
LINK         C   B3L E   4                 N   MEA E   5     1555   1555  1.34  
LINK         C   MEA E   5                 N   NH2 E   6     1555   1555  1.34  
LINK         C   ACE F   1                 N   ARG F   2     1555   1555  1.32  
LINK         C   ARG F   3                 N   B3L F   4     1555   1555  1.33  
LINK         C   B3L F   4                 N   MEA F   5     1555   1555  1.34  
LINK         C   MEA F   5                 N   NH2 F   6     1555   1555  1.33  
CISPEP   1 GLN B  323    PRO B  324          0       -11.11                     
CISPEP   2 ASP B  345    PRO B  346          0        10.21                     
CISPEP   3 THR C   39    GLU C   40          0        24.49                     
CISPEP   4 GLN D  323    PRO D  324          0        -6.46                     
SITE     1 AC1 14 ILE A  10  GLY A  11  GLY A  13  ALA A  31                    
SITE     2 AC1 14 PHE A  80  GLU A  81  LEU A  83  HIS A  84                    
SITE     3 AC1 14 GLN A  85  ASP A  86  LYS A  89  LEU A 134                    
SITE     4 AC1 14 ASP A 145  HOH A2142                                          
SITE     1 AC2 16 ILE C  10  GLY C  11  GLU C  12  VAL C  18                    
SITE     2 AC2 16 ALA C  31  LYS C  33  GLU C  81  LEU C  83                    
SITE     3 AC2 16 HIS C  84  GLN C  85  ASP C  86  LYS C  89                    
SITE     4 AC2 16 LEU C 134  ASP C 145  HOH C2019  HOH C2133                    
CRYST1   74.523  113.844  158.462  90.00  90.00  90.00 P 21 21 21    8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.013419  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.008784  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006311        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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