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Database: PDB
Entry: 2X1N
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HEADER    CELL CYCLE                              31-DEC-09   2X1N              
TITLE     TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF CDK2, CYCLIN A   
TITLE    2 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 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: CYCLIN-A2;                                                 
COMPND   9 CHAIN: B, D;                                                         
COMPND  10 FRAGMENT: RESIDUES 172-432;                                          
COMPND  11 SYNONYM: CYCLIN-A;                                                   
COMPND  12 ENGINEERED: YES;                                                     
COMPND  13 MOL_ID: 3;                                                           
COMPND  14 MOLECULE: ACE-LEU-ASN-PFF-NH2;                                       
COMPND  15 CHAIN: H;                                                            
COMPND  16 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   6 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE   9 MOL_ID: 2;                                                           
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
SOURCE  12 ORGANISM_TAXID: 9606;                                                
SOURCE  13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  14 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  15 MOL_ID: 3;                                                           
SOURCE  16 SYNTHETIC: YES;                                                      
SOURCE  17 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
SOURCE  18 ORGANISM_TAXID: 32630                                                
KEYWDS    INHIBITION, TRANSFERASE, SERINE/THREONINE-PROTEIN KINASE, CELL CYCLE, 
KEYWDS   2 CELL DIVISION                                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.KONTOPIDIS,M.J.ANDREWS,C.MCINNES,A.PLATER,L.INNES,S.RENACHOWSKI,    
AUTHOR   2 A.COWAN,P.M.FISCHER,N.A.MCINTYRE,G.GRIFFITHS,A.L.BARNETT,            
AUTHOR   3 A.M.Z.SLAWIN,W.JACKSON,M.THOMAS,D.I.ZHELEVA,S.WANG,D.G.BLAKE,        
AUTHOR   4 N.J.WESTWOOD                                                         
REVDAT   4   29-MAR-17 2X1N    1       REMARK                                   
REVDAT   3   14-DEC-16 2X1N    1       SOURCE REMARK VERSN                      
REVDAT   2   14-APR-10 2X1N    1       AUTHOR JRNL   HETNAM FORMUL              
REVDAT   1   16-FEB-10 2X1N    0                                                
SPRSDE     16-FEB-10 2X1N      2WHA                                             
JRNL        AUTH   N.A.MCINTYRE,C.MCINNES,G.GRIFFITHS,A.L.BARNETT,G.KONTOPIDIS, 
JRNL        AUTH 2 A.M.Z.SLAWIN,W.JACKSON,M.THOMAS,D.I.ZHELEVA,S.WANG,          
JRNL        AUTH 3 D.G.BLAKE,N.J.WESTWOOD,P.M.FISCHER                           
JRNL        TITL   DESIGN, SYNTHESIS, AND EVALUATION OF 2-METHYL- AND           
JRNL        TITL 2 2-AMINO-N-ARYL-4,5-DIHYDROTHIAZOLO[4,5-H]QUINAZOLIN-8-AMINES 
JRNL        TITL 3 AS RING-CONSTRAINED 2-ANILINO-4-(THIAZOL-5-YL)PYRIMIDINE     
JRNL        TITL 4 CYCLIN-DEPENDENT KINASE INHIBITORS.                          
JRNL        REF    J.MED.CHEM.                   V.  53  2136 2010              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   20146435                                                     
JRNL        DOI    10.1021/JM901660C                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   G.KONTOPIDIS,M.J.ANDREWS,C.MCINNES,A.PLATER,L.INNES,         
REMARK   1  AUTH 2 S.RENACHOWSKI,A.COWAN,P.M.FISCHER                            
REMARK   1  TITL   TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF         
REMARK   1  TITL 2 CYCLIN-DEPENDENT KINASE 2-CYCLIN A THROUGH STRUCTURE-GUIDED  
REMARK   1  TITL 3 DESIGN.                                                      
REMARK   1  REF    CHEMMEDCHEM                   V.   4  1120 2009              
REMARK   1  REFN                   ISSN 1860-7179                               
REMARK   1  PMID   19472269                                                     
REMARK   1  DOI    10.1002/CMDC.200900093                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.75 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) : 2.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 33849                          
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) : 0.201                           
REMARK   3   R VALUE            (WORKING SET) : 0.200                           
REMARK   3   FREE R VALUE                     : 0.255                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1097                            
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) : 2.75                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.82                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2486                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.07                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3280                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 76                           
REMARK   3   BIN FREE R VALUE                    : 0.3730                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 8956                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 48                                      
REMARK   3   SOLVENT ATOMS            : 86                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.82                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.38000                                             
REMARK   3    B22 (A**2) : -0.22000                                             
REMARK   3    B33 (A**2) : 2.60000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): NULL          
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.370         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.287         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 14.482        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.934                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.889                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  9266 ; 0.013 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  6310 ; 0.006 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES): 12592 ; 1.548 ; 1.987       
REMARK   3   BOND ANGLES OTHERS          (DEGREES): 15427 ; 1.129 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):  1112 ; 5.167 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   397 ;39.975 ;23.904       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  1628 ;16.507 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    46 ;17.162 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):  1418 ; 0.092 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A): 10056 ; 0.009 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  1820 ; 0.007 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1850 ; 0.219 ; 0.300       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  6175 ; 0.227 ; 0.300       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  4495 ; 0.189 ; 0.500       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  4768 ; 0.090 ; 0.500       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   303 ; 0.182 ; 0.500       
REMARK   3   H-BOND (X...Y) OTHERS             (A):     1 ; 0.184 ; 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):     8 ; 0.193 ; 0.300       
REMARK   3   SYMMETRY VDW OTHERS               (A):    28 ; 0.377 ; 0.300       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     7 ; 0.253 ; 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):  5707 ; 2.284 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  2201 ; 0.473 ; 1.500       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  9058 ; 3.218 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  4053 ; 5.524 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  3530 ; 7.734 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
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      3                      
REMARK   3           1     C      1       C     298      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   1    A    (A):   1734 ;  0.20 ;  0.05           
REMARK   3   TIGHT POSITIONAL   1    C    (A):   1734 ;  0.20 ;  0.05           
REMARK   3   LOOSE POSITIONAL   1    A    (A):   2285 ;  0.59 ;  5.00           
REMARK   3   LOOSE POSITIONAL   1    C    (A):   2285 ;  0.59 ;  5.00           
REMARK   3   TIGHT THERMAL      1    A (A**2):   1734 ;  0.49 ;  0.50           
REMARK   3   TIGHT THERMAL      1    C (A**2):   1734 ;  0.49 ;  0.50           
REMARK   3   LOOSE THERMAL      1    A (A**2):   2285 ;  2.88 ; 10.00           
REMARK   3   LOOSE THERMAL      1    C (A**2):   2285 ;  2.88 ; 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      3                      
REMARK   3           1     D    175       D     432      3                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   TIGHT POSITIONAL   2    B    (A):   1521 ;  0.15 ;  0.05           
REMARK   3   TIGHT POSITIONAL   2    D    (A):   1521 ;  0.15 ;  0.05           
REMARK   3   LOOSE POSITIONAL   2    B    (A):   1973 ;  0.50 ;  5.00           
REMARK   3   LOOSE POSITIONAL   2    D    (A):   1973 ;  0.50 ;  5.00           
REMARK   3   TIGHT THERMAL      2    B (A**2):   1521 ;  0.43 ;  0.50           
REMARK   3   TIGHT THERMAL      2    D (A**2):   1521 ;  0.43 ;  0.50           
REMARK   3   LOOSE THERMAL      2    B (A**2):   1973 ;  2.79 ; 10.00           
REMARK   3   LOOSE THERMAL      2    D (A**2):   1973 ;  2.79 ; 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 : 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 RIDING   
REMARK   3  POSITIONS. DISORDERED REGIONS WERE MODELED STEREOCHEMICALLY         
REMARK   3  CHAIN A RES 13-15, 37-39, CHAIN C RES 13-14, 38-40                  
REMARK   4                                                                      
REMARK   4 2X1N COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 31-DEC-09.                  
REMARK 100 THE PDBE ID CODE IS EBI-42266.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-FEB-03                          
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                       : ID14-2                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.933                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC CCD                           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 37669                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.750                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 3.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.3                               
REMARK 200  DATA REDUNDANCY                : 3.800                              
REMARK 200  R MERGE                    (I) : 0.14000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.75                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.90                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.67000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.900                              
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 20% V/V, 0.1M TRI-SODIUM         
REMARK 280  CITRATE, PH 7.8                                                     
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       37.27900            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       78.63850            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       57.12850            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       78.63850            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       37.27900            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       57.12850            
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: 3860 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 24520 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -14.6 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D, H                               
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 3430 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 23940 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -16.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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     VAL B   172                                                      
REMARK 465     ASN B   173                                                      
REMARK 465     GLU B   174                                                      
REMARK 465     LEU C   298                                                      
REMARK 465     VAL D   172                                                      
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 B 432    O                                                   
REMARK 470     ARG C 297    CA   C    O    CB   CG   CD   NE                    
REMARK 470     ARG C 297    CZ   NH1  NH2                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OE1  GLU A   162     OH   TYR A   180              1.89            
REMARK 500   OH   TYR C    15     OE1  GLU C    51              2.04            
REMARK 500   O    LEU C   166     N    TYR C   168              2.09            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    VAL B 175   N     VAL B 175   CA      0.227                       
REMARK 500    CYS C 177   CB    CYS C 177   SG     -0.097                       
REMARK 500    VAL D 175   N     VAL D 175   CA      0.130                       
REMARK 500    ASN H   3   CB    ASN H   3   CG     -0.153                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ASP C  38   CB  -  CG  -  OD1 ANGL. DEV. =   5.5 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
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    TYR A  15       30.58    118.00                                   
REMARK 500    ARG A  36      118.01     42.20                                   
REMARK 500    GLU A  40      124.11     88.38                                   
REMARK 500    THR A  41     -138.91    108.60                                   
REMARK 500    GLN A  85     -178.12   -172.11                                   
REMARK 500    LEU A  96      -55.46     68.09                                   
REMARK 500    ARG A 126      -11.35     78.25                                   
REMARK 500    ASP A 145       81.12     57.37                                   
REMARK 500    PHE A 152       43.87   -105.83                                   
REMARK 500    THR A 165      159.25     70.98                                   
REMARK 500    TRP A 227       85.84   -150.46                                   
REMARK 500    ASP A 256     -169.99    -73.70                                   
REMARK 500    PRO B 176       59.39    -95.84                                   
REMARK 500    ASP B 283       47.48     70.74                                   
REMARK 500    ASP B 284       34.57     39.00                                   
REMARK 500    VAL C   7      -60.10    -90.47                                   
REMARK 500    TYR C  15      -23.57   -167.42                                   
REMARK 500    ASP C  38     -137.81    -80.27                                   
REMARK 500    GLU C  40      -37.24    130.69                                   
REMARK 500    THR C  41     -161.50    -62.25                                   
REMARK 500    LEU C  96      -50.17     65.60                                   
REMARK 500    ARG C 126      -11.97     72.08                                   
REMARK 500    ASP C 145       80.34     56.15                                   
REMARK 500    THR C 160      -62.85     89.36                                   
REMARK 500    GLU C 162     -159.94     24.83                                   
REMARK 500    VAL C 163       21.19    171.44                                   
REMARK 500    VAL C 164     -165.53   -101.12                                   
REMARK 500    LEU C 166     -152.78     83.85                                   
REMARK 500    TRP C 167      -61.77     41.10                                   
REMARK 500    TRP C 227       81.70   -158.02                                   
REMARK 500    PRO C 254        8.09    -67.37                                   
REMARK 500    ASP D 177      -22.97   -174.53                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE X1N A 1297                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE X1N C 1298                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1H08   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4 -BIS ANILINO PYRIMIDINE    
REMARK 900 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 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 2B53   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH DIN- 234325    
REMARK 900 RELATED ID: 1V1K   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6 -BIS ANILINO PYRIMIDINE    
REMARK 900 CDK4 INHIBITOR                                                       
REMARK 900 RELATED ID: 1KE7   RELATED DB: PDB                                   
REMARK 900 CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2- DIOXIDO-1, 
REMARK 900 3-DIHYDRO-2- BENZOTHIEN-5-YL)AMINO]METHYLENE}-5- (1,3- OXAZOL-5-YL)- 
REMARK 900 1,3-DIHYDRO-2H-INDOL-2- ONE                                          
REMARK 900 RELATED ID: 1OKV   RELATED DB: PDB                                   
REMARK 900 CYCLIN A BINDING GROOVE INHIBITOR H-ARG- ARG-LEU-ILE-PHE-NH2         
REMARK 900 RELATED ID: 1H25   RELATED DB: PDB                                   
REMARK 900 CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE RECRUITMENT PEPTIDE FROM  
REMARK 900 E2F                                                                  
REMARK 900 RELATED ID: 1PXK   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THEINHIBITOR N-[4-(2, 
REMARK 900 4-DIMETHYL- THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'- HYDROXYIMINOFORMAMIDE   
REMARK 900 RELATED ID: 2WIH   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125                           
REMARK 900 RELATED ID: 2BHH   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE          
REMARK 900 INHIBITOR 4- HYDROXYPIPERINDINESULFONYL-INDIRUBINE                   
REMARK 900 RELATED ID: 2VTA   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 2UUE   RELATED DB: PDB                                   
REMARK 900 REPLACE: A STRATEGY FOR ITERATIVE DESIGN OF CYCLIN BINDING GROOVE    
REMARK 900 INHIBITORS                                                           
REMARK 900 RELATED ID: 1GZ8   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 2-      
REMARK 900 AMINO-6-(3'-METHYL- 2'-OXO)BUTOXYPURINE                              
REMARK 900 RELATED ID: 1E1V   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR NU2058  
REMARK 900 RELATED ID: 1OL2   RELATED DB: PDB                                   
REMARK 900 CYCLIN A BINDING GROOVE INHIBITOR H-ARG- 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 RECRUITMENT PEPTIDE FROM  
REMARK 900 P27                                                                  
REMARK 900 RELATED ID: 1JSV   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) INCOMPLEX WITH 4-  
REMARK 900 [(6-AMINO-4- PYRIMIDINYL)AMINO]BENZENESULFONAMIDE                    
REMARK 900 RELATED ID: 2WHA   RELATED DB: PDB                                   
REMARK 900 TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF CDK2, CYCLIN A  
REMARK 900 THROUGH STRUCTURE GUIDED DESIGN                                      
REMARK 900 RELATED ID: 2B52   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH DPH- 042562    
REMARK 900 RELATED ID: 1KE5   RELATED DB: PDB                                   
REMARK 900 CDK2 COMPLEXED WITH N-METHYL-4-{[(2-OXO- 1,2-DIHYDRO-3H- INDOL-3-    
REMARK 900 YLIDENE)METHYL] 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 AND INACTIVE CDK2       
REMARK 900 PROVIDES INSIGHTS FOR DRUG DESIGN                                    
REMARK 900 RELATED ID: 2C68   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE               
REMARK 900 TRIAZOLOPYRIMIDINE INHIBITOR                                         
REMARK 900 RELATED ID: 2VTT   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 1P2A   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF CYCLIN DEPENDENT KINASE 2 (CKD2) WITH               
REMARK 900 ATRISUBSTITUTED NAPHTHOSTYRIL INHIBITOR                              
REMARK 900 RELATED ID: 2VTQ   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG 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/ CYCLIN A COMPLEXED WITH THE  
REMARK 900 INHIBITOR NU6094                                                     
REMARK 900 RELATED ID: 1W0X   RELATED DB: PDB                                   
REMARK 900 CRYSTALS STRUCTURE OF HUMAN CDK2 IN COMPLEX WITH THE INHIBITOR       
REMARK 900 OLOMOUCINE.                                                          
REMARK 900 RELATED ID: 2W05   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF CDK2 IN COMPLEX WITH AN IMIDAZOLYL PYRIMIDINE,          
REMARK 900 COMPOUND 5B                                                          
REMARK 900 RELATED ID: 1PXO   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THEINHIBITOR [4-(2-   
REMARK 900 AMINO-4-METHYL- THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3- NITRO- PHENYL)-    
REMARK 900 AMINE                                                                
REMARK 900 RELATED ID: 1KE9   RELATED DB: PDB                                   
REMARK 900 CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[4-({             
REMARK 900 [AMINO(IMINO)METHYL] AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO- 2,3-    
REMARK 900 DIHYDRO-1H-INDOLE                                                    
REMARK 900 RELATED ID: 2A0C   RELATED DB: PDB                                   
REMARK 900 HUMAN CDK2 IN COMPLEX WITH OLOMOUCINE II, A NOVEL 2,6,9-             
REMARK 900 TRISUBSTITUTED PURINE CYCLIN -DEPENDENT KINASE INHIBITOR             
REMARK 900 RELATED ID: 1HCK   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN-DEPENDENT KINASE 2                                      
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 WITH THEINHIBITOR 4-[4-(4- 
REMARK 900 METHYL-2- METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2- YLAMINO]-PHENOL     
REMARK 900 RELATED ID: 2UZE   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE      
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 2V0D   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE      
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 2VTM   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 1OIQ   RELATED DB: PDB                                   
REMARK 900 IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS OF CYCLIN- DEPENDENT  
REMARK 900 KINASE INHIBITORS IDENTIFIED THROUGH STRUCTURE- BASED HYBRIDISATION  
REMARK 900 RELATED ID: 1H1R   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/ CYCLIN A COMPLEXED WITH THE  
REMARK 900 INHIBITOR NU6086                                                     
REMARK 900 RELATED ID: 2IW8   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2- CYCLIN A F82H-L83V- H84D     
REMARK 900 MUTANT WITH AN O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR                  
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 KINASE 2                     
REMARK 900 RELATED ID: 1GIH   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4INHIBITOR     
REMARK 900 RELATED ID: 2WHB   RELATED DB: PDB                                   
REMARK 900 TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF CDK2, CYCLIN A  
REMARK 900 THROUGH STRUCTURE GUIDED DESIGN                                      
REMARK 900 RELATED ID: 2VTN   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 2W06   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF CDK2 IN COMPLEX WITH AN IMIDAZOLYL PYRIMIDINE,          
REMARK 900 COMPOUND 5C                                                          
REMARK 900 RELATED ID: 1JST   RELATED DB: PDB                                   
REMARK 900 PHOSPHORYLATED CYCLIN-DEPENDENT KINASE-2 BOUND TO CYCLIN A           
REMARK 900 RELATED ID: 1OIU   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/ CYCLIN A COMPLEXED WITH A 6- 
REMARK 900 CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                       
REMARK 900 RELATED ID: 1B38   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN-DEPENDENT KINASE 2                                      
REMARK 900 RELATED ID: 1PXM   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THEINHIBITOR 3-[4-(2, 
REMARK 900 4-DIMETHYL- THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]- PHENOL               
REMARK 900 RELATED ID: 1FQ1   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF KINASE ASSOCIATED PHOSPHATASE (KAP) INCOMPLEX   
REMARK 900 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/ CYCLIN A COMPLEXED WITH THE  
REMARK 900 INHIBITOR NU2058                                                     
REMARK 900 RELATED ID: 2WMA   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL AND THERMODYNAMIC CONSEQUENCES OF CYCLIZATION OF PEPTIDE  
REMARK 900 LIGANDS FOR THE RECRUITMENT SITE OF CYCLIN A                         
REMARK 900 RELATED ID: 2C69   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE               
REMARK 900 TRIAZOLOPYRIMIDINE INHIBITOR                                         
REMARK 900 RELATED ID: 1URC   RELATED DB: PDB                                   
REMARK 900 CYCLIN A BINDING GROOVE INHIBITOR H-ARG- ARG-LEU-ASN-(P-F- PHE)-NH2  
REMARK 900 RELATED ID: 1PXI   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THEINHIBITOR 4-(2,5-  
REMARK 900 DICHLORO-THIOPHEN- 3-YL)-PYRIMIDIN-2-YLAMINE                         
REMARK 900 RELATED ID: 2C6I   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE               
REMARK 900 TRIAZOLOPYRIMIDINE INHIBITOR                                         
REMARK 900 RELATED ID: 2WXV   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF CDK2-CYCLIN A WITH A PYRAZOLO (4,3-H) QUINAZOLINE-3-    
REMARK 900 CARBOXAMIDE INHIBITOR                                                
REMARK 900 RELATED ID: 1YKR   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF CDK2 WITH AN AMINOIMIDAZO PYRIDINEINHIBITOR     
REMARK 900 RELATED ID: 2W17   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH THE IMIDAZOLE PYRIMIDINE AMIDE, COMPOUND (S)-8B 
REMARK 900 RELATED ID: 2UZD   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE      
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 2C6K   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE               
REMARK 900 TRIAZOLOPYRIMIDINE INHIBITOR                                         
REMARK 900 RELATED ID: 2C5Y   RELATED DB: PDB                                   
REMARK 900 DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2       
REMARK 900 PROVIDES INSIGHTS FOR DRUG DESIGN                                    
REMARK 900 RELATED ID: 1WCC   RELATED DB: PDB                                   
REMARK 900 SCREENING FOR FRAGMENT BINDING BY X-RAY CRYSTALLOGRAPHY              
REMARK 900 RELATED ID: 2J9M   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF CDK2 IN COMPLEX WITH MACROCYCLIC                
REMARK 900 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 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 1JVP   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 ( UNPHOSPHORYLATED) INCOMPLEX WITH   
REMARK 900 PKF049-365                                                           
REMARK 900 RELATED ID: 1W98   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURAL BASIS OF CDK2 ACTIVATION BY CYCLIN E                  
REMARK 900 RELATED ID: 2WIP   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH 8-ANILINO-1- METHYL-4,5-   
REMARK 900 DIHYDRO-1H- PYRAZOLO[4,3-H] QUINAZOLINE-3- CARBOXYLIC ACID           
REMARK 900 RELATED ID: 1PKD   RELATED DB: PDB                                   
REMARK 900 THE CRYSTAL STRUCTURE OF UCN-01 IN COMPLEX WITH PHOSPHO- CDK2/       
REMARK 900 CYCLIN A                                                             
REMARK 900 RELATED ID: 1P5E   RELATED DB: PDB                                   
REMARK 900 THE STRUCURE OF PHOSPHO-CDK2/CYCLIN A IN COMPLEX WITH THEINHIBITOR   
REMARK 900 4,5,6,7- TETRABROMOBENZOTRIAZOLE (TBS)                               
REMARK 900 RELATED ID: 2VTS   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 2C5P   RELATED DB: PDB                                   
REMARK 900 DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2       
REMARK 900 PROVIDES INSIGHTS FOR DRUG DESIGN                                    
REMARK 900 RELATED ID: 2UZN   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE      
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 2B54   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 (CKD2) COMPLEXED WITH DIN- 232305    
REMARK 900 RELATED ID: 1KE6   RELATED DB: PDB                                   
REMARK 900 CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH N-METHYL-{4- [2-(7-  
REMARK 900 OXO-6,7-DIHYDRO -8H-[1,3]THIAZOLO[5,4-E]INDOL-8- YLIDENE)HYDRAZINO]  
REMARK 900 PHENYL}METHANESULFONAMIDE                                            
REMARK 900 RELATED ID: 1PXJ   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THEINHIBITOR 4-(2,4-  
REMARK 900 DIMETHYL-THIAZOL- 5-YL)-PYRIMIDIN-2-YLAMINE                          
REMARK 900 RELATED ID: 2UZL   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE      
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 2CCI   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF PHOSPHO-CDK2 CYCLIN A IN COMPLEX WITH A         
REMARK 900 PEPTIDE CONTAINING BOTH 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/ CYCLIN A INCOMPLEX WITH    
REMARK 900 THE INHIBITOR NU6271                                                 
REMARK 900 RELATED ID: 1Y91   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A PYRAZOLO[1, 5-A]    
REMARK 900 PYRIMIDINE INHIBITOR                                                 
REMARK 900 RELATED ID: 2IW6   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2- CYCLIN A COMPLEXED WITH A    
REMARK 900 BISANILINOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 1GIJ   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4INHIBITOR     
REMARK 900 RELATED ID: 1R78   RELATED DB: PDB                                   
REMARK 900 CDK2 COMPLEX WITH A 4-ALKYNYL OXINDOLE INHIBITOR                     
REMARK 900 RELATED ID: 1H0V   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE          
REMARK 900 INHIBITOR 2-AMINO-6-[(R )-PYRROLIDINO-5'-YL]METHOXYPURINE            
REMARK 900 RELATED ID: 2IW9   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2- CYCLIN A COMPLEXED WITH A    
REMARK 900 BISANILINOPYRIMIDINE INHIBITOR                                       
REMARK 900 RELATED ID: 1W8C   RELATED DB: PDB                                   
REMARK 900 CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY- 8-ISOPROPYL-9H- PURIN-  
REMARK 900 2-YLAMINE AND MONOMERIC CDK2                                         
REMARK 900 RELATED ID: 1BUH   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN CDK2 KINASE COMPLEX WITHCELL CYCLE-   
REMARK 900 REGULATORY PROTEIN 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 WITH AN OXINDOLEINHIBITOR  
REMARK 900 RELATED ID: 1OKW   RELATED DB: PDB                                   
REMARK 900 CYCLIN A BINDING GROOVE INHIBITOR AC-ARG- ARG-LEU-ASN-(M-CL- PHE)-   
REMARK 900 NH2                                                                  
REMARK 900 RELATED ID: 2VTP   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 2A4L   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN-DEPENDENT KINASE 2 IN COMPLEX WITH ROSCOVITINE          
REMARK 900 RELATED ID: 2C6T   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE               
REMARK 900 TRIAZOLOPYRIMIDINE INHIBITOR                                         
REMARK 900 RELATED ID: 1FVT   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) INCOMPLEX WITH AN  
REMARK 900 OXINDOLE INHIBITOR                                                   
REMARK 900 RELATED ID: 1QMZ   RELATED DB: PDB                                   
REMARK 900 PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE PEPTIDE COMPLEX              
REMARK 900 RELATED ID: 2W1H   RELATED DB: PDB                                   
REMARK 900 FRAGMENT-BASED DISCOVERY OF THE PYRAZOL-4- YL UREA (AT9283), A       
REMARK 900 MULTI-TARGETED KINASE INHIBITOR WITH POTENT AURORA KINASE ACTIVITY   
REMARK 900 RELATED ID: 2VU3   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 2B55   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) COMPLEXED WITHINDENOPYRAXOLE  
REMARK 900 DIN-101312                                                           
REMARK 900 RELATED ID: 1OGU   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/ CYCLIN A COMPLEXED WITH A 2- 
REMARK 900 ARYLAMINO-4- CYCLOHEXYLMETHYL-5-NITROSO-6- AMINOPYRIMIDINE INHIBITOR 
REMARK 900 RELATED ID: 1PF8   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2COMPLEXED WITH   
REMARK 900 A NUCLEOSIDE INHIBITOR                                               
REMARK 900 RELATED ID: 1H1S   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/ CYCLIN A COMPLEXED WITH THE  
REMARK 900 INHIBITOR NU6102                                                     
REMARK 900 RELATED ID: 2C5V   RELATED DB: PDB                                   
REMARK 900 DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2       
REMARK 900 PROVIDES INSIGHTS FOR DRUG DESIGN                                    
REMARK 900 RELATED ID: 2JGZ   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF PHOSPHO-CDK2 IN COMPLEX WITH CYCLIN B           
REMARK 900 RELATED ID: 2BHE   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE          
REMARK 900 INHIBITOR 5-BROMO- INDIRUBINE                                        
REMARK 900 RELATED ID: 1URW   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-B] PYRIDAZINE                    
REMARK 900 RELATED ID: 1OIY   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/ 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 COMPLEXED WITH THE               
REMARK 900 TRIAZOLOPYRIMIDINE INHIBITOR                                         
REMARK 900 RELATED ID: 1F5Q   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF MURINE GAMMA HERPESVIRUS CYCLIN COMPLEXED TO    
REMARK 900 HUMAN CYCLIN DEPENDANT KINASE 2                                      
REMARK 900 RELATED ID: 2C6O   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE               
REMARK 900 TRIAZOLOPYRIMIDINE INHIBITOR                                         
REMARK 900 RELATED ID: 2VTL   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 1OL1   RELATED DB: PDB                                   
REMARK 900 CYCLIN A BINDING GROOVE INHIBITOR H-CIT- 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 -BIS ANILINO PYRIMIDINE    
REMARK 900 CDK4 INHIBITOR                                                       
REMARK 900 RELATED ID: 2WFY   RELATED DB: PDB                                   
REMARK 900 TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF CDK2, CYCLIN A  
REMARK 900 THROUGH STRUCTURE GUIDED DESIGN                                      
REMARK 900 RELATED ID: 2UZB   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE      
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 1OIR   RELATED DB: PDB                                   
REMARK 900 IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS OF CYCLIN- DEPENDENT  
REMARK 900 KINASE INHIBITORS IDENTIFIED THROUGH STRUCTURE- BASED HYBRIDISATION  
REMARK 900 RELATED ID: 1OI9   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/ 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 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 2CJM   RELATED DB: PDB                                   
REMARK 900 MECHANISM OF CDK INHIBITION BY ACTIVE SITE PHOSPHORYLATION: CDK2     
REMARK 900 Y15P T160P IN COMPLEX WITH CYCLIN A STRUCTURE                        
REMARK 900 RELATED ID: 2C5X   RELATED DB: PDB                                   
REMARK 900 DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2       
REMARK 900 PROVIDES INSIGHTS FOR DRUG DESIGN                                    
REMARK 900 RELATED ID: 2WEV   RELATED DB: PDB                                   
REMARK 900 TRUNCATION AND OPTIMISATION OF PEPTIDE INHIBITORS OF CDK2, CYCLIN A  
REMARK 900 THROUGH STRUCTURE GUIDED DESIGN                                      
REMARK 900 RELATED ID: 2C5N   RELATED DB: PDB                                   
REMARK 900 DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2       
REMARK 900 PROVIDES INSIGHTS FOR DRUG DESIGN                                    
REMARK 900 RELATED ID: 2C6M   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN CDK2 COMPLEXED WITH THE               
REMARK 900 TRIAZOLOPYRIMIDINE INHIBITOR                                         
REMARK 900 RELATED ID: 1OIT   RELATED DB: PDB                                   
REMARK 900 IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS OF CYCLIN- DEPENDENT  
REMARK 900 KINASE INHIBITORS IDENTIFIED THROUGH STRUCTURE- BASED HYBRIDISATION  
REMARK 900 RELATED ID: 2V22   RELATED DB: PDB                                   
REMARK 900 REPLACE: A STRATEGY FOR ITERATIVE DESIGN OF CYCLIN BINDING GROOVE    
REMARK 900 INHIBITORS                                                           
REMARK 900 RELATED ID: 1GY3   RELATED DB: PDB                                   
REMARK 900 PCDK2/CYCLIN A IN COMPLEX WITH MGADP, NITRATE AND PEPTIDE SUBSTRATE  
REMARK 900 RELATED ID: 1DI8   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH 4- 
REMARK 900 [3- HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE                         
REMARK 900 RELATED ID: 1GII   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4INHIBITOR     
REMARK 900 RELATED ID: 2VV9   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH AN IMIDAZOLE PIPERAZINE                         
REMARK 900 RELATED ID: 2WPA   RELATED DB: PDB                                   
REMARK 900 OPTIMISATION OF 6,6-DIMETHYL PYRROLO 3,4- C PYRAZOLES:               
REMARK 900 IDENTIFICATION OF PHA-793887, A POTENT CDK INHIBITOR SUITABLE FOR    
REMARK 900 INTRAVENOUS DOSING                                                   
REMARK 900 RELATED ID: 1E9H   RELATED DB: PDB                                   
REMARK 900 THR 160 PHOSPHORYLATED CDK2 - HUMAN CYCLIN A3 COMPLEX WITH THE       
REMARK 900 INHIBITOR INDIRUBIN-5- SULPHONATE BOUND                              
REMARK 900 RELATED ID: 2WMB   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL AND THERMODYNAMIC CONSEQUENCES OF CYCLIZATION OF PEPTIDE  
REMARK 900 LIGANDS FOR THE RECRUITMENT SITE OF CYCLIN A                         
REMARK 900 RELATED ID: 2VTO   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 1DM2   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR         
REMARK 900 HYMENIALDISINE                                                       
REMARK 900 RELATED ID: 1H24   RELATED DB: PDB                                   
REMARK 900 CDK2/CYCLINA IN COMPLEX WITH A 9 RESIDUE RECRUITMENT PEPTIDE FROM    
REMARK 900 E2F                                                                  
REMARK 900 RELATED ID: 2UZO   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE      
REMARK 900 INHIBITOR                                                            
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 -BIS ANILINO PYRIMIDINE    
REMARK 900 CDK4 INHIBITOR                                                       
REMARK 900 RELATED ID: 2CLX   RELATED DB: PDB                                   
REMARK 900 4-ARYLAZO-3,5-DIAMINO-1H-PYRAZOLE CDK INHIBITORS: SAR STUDY,         
REMARK 900 CRYSTAL STRUCTURE IN 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 WITH THEINHIBITOR N-[4-(2, 
REMARK 900 4-DIMETHYL- THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'- DIMETHYL-BENZENE-1, 
REMARK 900 4-DIAMINE                                                            
REMARK 900 RELATED ID: 2CCH   RELATED DB: PDB                                   
REMARK 900 THE CRYSTAL STRUCTURE OF CDK2 CYCLIN A IN COMPLEX WITH A SUBSTRATE   
REMARK 900 PEPTIDE DERIVED FROM CDC MODIFIED WITH A GAMMA- LINKED ATP ANALOGUE  
REMARK 900 RELATED ID: 1B39   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED 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 WITH THE INHIBITOR         
REMARK 900 STAUROSPORINE                                                        
REMARK 900 RELATED ID: 1H0W   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE          
REMARK 900 INHIBITOR 2-AMINO-6-[ CYCLOHEX-3-ENYL]METHOXYPURINE                  
REMARK 900 RELATED ID: 1G5S   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) IN       
REMARK 900 COMPLEX WITH THE INHIBITOR H717                                      
REMARK 900 RELATED ID: 1CKP   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR         
REMARK 900 PURVALANOL B                                                         
REMARK 900 RELATED ID: 1KE8   RELATED DB: PDB                                   
REMARK 900 CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 4-{[(2-OXO- 1,2-     
REMARK 900 DIHYDRO-3H-INDOL-3 -YLIDENE)METHYL]AMINO}-N-(1,3- THIAZOL-2- YL)     
REMARK 900 BENZENESULFONAMIDE                                                   
REMARK 900 RELATED ID: 1H28   RELATED DB: PDB                                   
REMARK 900 CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE RECRUITMENT PEPTIDE FROM  
REMARK 900 P107                                                                 
REMARK 900 RELATED ID: 1PXL   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THEINHIBITOR [4-(2,4- 
REMARK 900 DIMETHYL-THIAZOL- 5-YL)-PYRIMIDIN-2-YL]-(4- TRIFLUOROMETHYL- PHENYL) 
REMARK 900 -AMINE                                                               
REMARK 900 RELATED ID: 2VTR   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6 - DICHLOROBENZOYLAMINO)-  
REMARK 900 1H-PYRAZOLE-3- CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT        
REMARK 900 KINASE INHIBITOR USING FRAGMENT- BASED X- RAY CRYSTALLOGRAPHY AND    
REMARK 900 STRUCTURE BASED DRUG DESIGN.                                         
REMARK 900 RELATED ID: 1H26   RELATED DB: PDB                                   
REMARK 900 CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE RECRUITMENT PEPTIDE FROM  
REMARK 900 P53                                                                  
REMARK 900 RELATED ID: 1E1X   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR NU6027  
REMARK 900 RELATED ID: 1H07   RELATED DB: PDB                                   
REMARK 900 CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6 -BIS ANILINO PYRIMIDINE    
REMARK 900 CDK4 INHIBITOR                                                       
REMARK 900 RELATED ID: 1Y8Y   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A PYRAZOLO[1, 5-A]    
REMARK 900 PYRIMIDINE INHIBITOR                                                 
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 FRACTION 172-432 CRYSTALLISED IN COMPLEX WITH CDK2                   
DBREF  2X1N A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  2X1N B  172   432  UNP    P20248   CCNA2_HUMAN    172    432             
DBREF  2X1N C    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  2X1N D  172   432  UNP    P20248   CCNA2_HUMAN    172    432             
DBREF  2X1N H    1     5  PDB    2X1N     2X1N             1      5             
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  261  VAL ASN GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR          
SEQRES   2 B  261  TYR LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL          
SEQRES   3 B  261  GLY TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER MET          
SEQRES   4 B  261  ARG ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU          
SEQRES   5 B  261  GLU TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL          
SEQRES   6 B  261  ASN TYR ILE ASP ARG PHE LEU SER SER MET SER VAL LEU          
SEQRES   7 B  261  ARG GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU          
SEQRES   8 B  261  LEU ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL          
SEQRES   9 B  261  ALA GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS          
SEQRES  10 B  261  LYS GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL          
SEQRES  11 B  261  LEU THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE          
SEQRES  12 B  261  LEU THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS          
SEQRES  13 B  261  LYS VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER          
SEQRES  14 B  261  LEU ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER          
SEQRES  15 B  261  VAL ILE ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR          
SEQRES  16 B  261  VAL THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS          
SEQRES  17 B  261  THR GLY TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET          
SEQRES  18 B  261  ASP LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA          
SEQRES  19 B  261  GLN GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR          
SEQRES  20 B  261  HIS GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN          
SEQRES  21 B  261  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  261  VAL ASN GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR          
SEQRES   2 D  261  TYR LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL          
SEQRES   3 D  261  GLY TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER MET          
SEQRES   4 D  261  ARG ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU          
SEQRES   5 D  261  GLU TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL          
SEQRES   6 D  261  ASN TYR ILE ASP ARG PHE LEU SER SER MET SER VAL LEU          
SEQRES   7 D  261  ARG GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU          
SEQRES   8 D  261  LEU ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL          
SEQRES   9 D  261  ALA GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS          
SEQRES  10 D  261  LYS GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL          
SEQRES  11 D  261  LEU THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE          
SEQRES  12 D  261  LEU THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS          
SEQRES  13 D  261  LYS VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER          
SEQRES  14 D  261  LEU ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER          
SEQRES  15 D  261  VAL ILE ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR          
SEQRES  16 D  261  VAL THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS          
SEQRES  17 D  261  THR GLY TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET          
SEQRES  18 D  261  ASP LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA          
SEQRES  19 D  261  GLN GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR          
SEQRES  20 D  261  HIS GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN          
SEQRES  21 D  261  LEU                                                          
SEQRES   1 H    5  ACE LEU ASN PFF NH2                                          
MODRES 2X1N PFF H    4  PHE  4-FLUORO-L-PHENYLALANINE                           
HET    ACE  H   1       3                                                       
HET    PFF  H   4      12                                                       
HET    NH2  H   5       1                                                       
HET    X1N  A1297      24                                                       
HET    X1N  C1298      24                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     PFF 4-FLUORO-L-PHENYLALANINE                                         
HETNAM     NH2 AMINO GROUP                                                      
HETNAM     X1N 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-           
HETNAM   2 X1N  4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE               
FORMUL   5  ACE    C2 H4 O                                                      
FORMUL   5  PFF    C9 H10 F N O2                                                
FORMUL   5  NH2    H2 N                                                         
FORMUL   6  X1N    2(C16 H13 N5 O2 S)                                           
FORMUL   8  HOH   *86(H2 O)                                                     
HELIX    1   1 PRO A   45  LYS A   56  1                                  12    
HELIX    2   2 LEU A   87  SER A   94  1                                   8    
HELIX    3   3 PRO A  100  SER A  120  1                                  21    
HELIX    4   4 LYS A  129  GLN A  131  5                                   3    
HELIX    5   5 ALA A  170  LEU A  175  1                                   6    
HELIX    6   6 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 TYR B  199  GLN B  203  5                                   5    
HELIX   15  15 THR B  207  TYR B  225  1                                  19    
HELIX   16  16 GLN B  228  LEU B  243  1                                  16    
HELIX   17  17 LYS B  252  GLU B  269  1                                  18    
HELIX   18  18 GLU B  274  ILE B  281  1                                   8    
HELIX   19  19 THR B  287  LEU B  302  1                                  16    
HELIX   20  20 THR B  310  LEU B  320  1                                  11    
HELIX   21  21 ASN B  326  ASP B  343  1                                  18    
HELIX   22  22 ASP B  343  LEU B  348  1                                   6    
HELIX   23  23 LEU B  351  THR B  368  1                                  18    
HELIX   24  24 PRO B  373  GLY B  381  1                                   9    
HELIX   25  25 THR B  383  LYS B  400  1                                  18    
HELIX   26  26 ALA B  401  HIS B  404  5                                   4    
HELIX   27  27 GLN B  407  TYR B  413  1                                   7    
HELIX   28  28 LYS B  414  HIS B  419  5                                   6    
HELIX   29  29 GLY B  420  LEU B  424  5                                   5    
HELIX   30  30 PRO C   45  LYS C   56  1                                  12    
HELIX   31  31 LEU C   87  SER C   94  1                                   8    
HELIX   32  32 PRO C  100  HIS C  121  1                                  22    
HELIX   33  33 LYS C  129  GLN C  131  5                                   3    
HELIX   34  34 ALA C  170  LEU C  175  1                                   6    
HELIX   35  35 THR C  182  ARG C  199  1                                  18    
HELIX   36  36 SER C  207  GLY C  220  1                                  14    
HELIX   37  37 GLY C  229  MET C  233  5                                   5    
HELIX   38  38 ASP C  247  VAL C  252  1                                   6    
HELIX   39  39 ASP C  256  LEU C  267  1                                  12    
HELIX   40  40 SER C  276  ALA C  282  1                                   7    
HELIX   41  41 HIS C  283  GLN C  287  5                                   5    
HELIX   42  42 TYR D  178  CYS D  193  1                                  16    
HELIX   43  43 THR D  207  TYR D  225  1                                  19    
HELIX   44  44 GLN D  228  MET D  246  1                                  19    
HELIX   45  45 LEU D  249  GLU D  269  1                                  21    
HELIX   46  46 GLU D  274  ILE D  281  1                                   8    
HELIX   47  47 THR D  287  LEU D  302  1                                  16    
HELIX   48  48 THR D  310  PHE D  319  1                                  10    
HELIX   49  49 LEU D  320  GLN D  322  5                                   3    
HELIX   50  50 ASN D  326  ASP D  343  1                                  18    
HELIX   51  51 ASP D  343  LEU D  348  1                                   6    
HELIX   52  52 LEU D  351  THR D  368  1                                  18    
HELIX   53  53 PRO D  373  GLY D  381  1                                   9    
HELIX   54  54 LEU D  387  ALA D  401  1                                  15    
HELIX   55  55 PRO D  402  HIS D  404  5                                   3    
HELIX   56  56 GLN D  407  TYR D  413  1                                   7    
HELIX   57  57 LYS D  414  HIS D  419  5                                   6    
SHEET    1  AA 5 PHE A   4  GLU A  12  0                                        
SHEET    2  AA 5 VAL A  17  ASN A  23 -1  O  VAL A  18   N  ILE A  10           
SHEET    3  AA 5 VAL A  29  LYS A  34 -1  O  VAL A  30   N  ALA A  21           
SHEET    4  AA 5 LEU A  76  GLU A  81 -1  O  LEU A  78   N  LYS A  33           
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 H   1                 N   LEU H   2     1555   1555  1.32  
LINK         C   ASN H   3                 N   PFF H   4     1555   1555  1.33  
LINK         C   PFF H   4                 N   NH2 H   5     1555   1555  1.34  
CISPEP   1 GLN B  323    PRO B  324          0        -9.47                     
CISPEP   2 ASP B  345    PRO B  346          0        14.12                     
CISPEP   3 GLN D  323    PRO D  324          0        -2.87                     
SITE     1 AC1 11 ILE A  10  GLY A  13  ALA A  31  PHE A  80                    
SITE     2 AC1 11 GLU A  81  LEU A  83  HIS A  84  GLN A  85                    
SITE     3 AC1 11 ASP A  86  LYS A  89  LEU A 134                               
SITE     1 AC2  9 GLY C  13  ALA C  31  GLU C  81  PHE C  82                    
SITE     2 AC2  9 LEU C  83  HIS C  84  ASP C  86  LYS C  89                    
SITE     3 AC2  9 LEU C 134                                                     
CRYST1   74.558  114.257  157.277  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      0.013412  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.008752  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006358        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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