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Database: PDB
Entry: 1OIY
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HEADER    KINASE                                  26-JUN-03   1OIY              
TITLE     STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED             
TITLE    2 WITH A 6-CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CELL DIVISION PROTEIN KINASE 2;                            
COMPND   3 CHAIN: A, C;                                                         
COMPND   4 SYNONYM: P33 PROTEIN KINASE, CDK2;                                   
COMPND   5 EC: 2.7.1.37;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 OTHER_DETAILS: PHOSPHORYLATED ON THR160;                             
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: CYCLIN A2;                                                 
COMPND  10 CHAIN: B, D;                                                         
COMPND  11 FRAGMENT: RESIDUES 174-432;                                          
COMPND  12 SYNONYM: CYCLIN A, CCNA2, CCNA, CCN1;                                
COMPND  13 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: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 MOL_ID: 2;                                                           
SOURCE   8 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   9 ORGANISM_COMMON: HUMAN;                                              
SOURCE  10 ORGANISM_TAXID: 9606;                                                
SOURCE  11 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  12 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    KINASE, TRANSFERASE, SERINE/THREONINE-PROTEIN KINASE, ATP-            
KEYWDS   2 BINDING, CELL CYCLE, CELL DIVISION, MITOSIS,                         
KEYWDS   3 PHOSPHORYLATION                                                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.J.PRATT,J.A.ENDICOTT,M.E.M.NOBLE                                    
REVDAT   2   24-FEB-09 1OIY    1       VERSN                                    
REVDAT   1   13-JUL-04 1OIY    0                                                
JRNL        AUTH   I.R.HARDCASTLE,C.E.ARRIS,J.BENTLEY,F.T.BOYLE,                
JRNL        AUTH 2 Y.CHEN,N.J.CURTIN,J.A.ENDICOTT,A.E.GIBSON,                   
JRNL        AUTH 3 B.T.GOLDING,R.J.GRIFFIN,P.JEWSBURY,J.MENYEROL,               
JRNL        AUTH 4 V.MESGUICHE,D.R.NEWELL,M.E.M.NOBLE,D.J.PRATT,                
JRNL        AUTH 5 L.-Z.WANG,H.J.WHITFIELD                                      
JRNL        TITL   N2-SUBSTITUTED O6-CYCLOHEXYLMETHYLGUANINE                    
JRNL        TITL 2 DERIVATIVES: POTENT INHIBITORS OF CYCLIN-DEPENDENT           
JRNL        TITL 3 KINASES 1 AND 2                                              
JRNL        REF    J.MED.CHEM.                   V.  47  3710 2004              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   15239650                                                     
JRNL        DOI    10.1021/JM0311442                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.4  ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.1.24                                        
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) : 2.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 100.00                         
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 50989                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.244                           
REMARK   3   FREE R VALUE                     : 0.309                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2717                            
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) : 2.40                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.46                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3138                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3220                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 174                          
REMARK   3   BIN FREE R VALUE                    : 0.4010                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 8906                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 89                                      
REMARK   3   SOLVENT ATOMS            : 278                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 37.11                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.52000                                             
REMARK   3    B22 (A**2) : 0.40000                                              
REMARK   3    B33 (A**2) : 2.12000                                              
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): 0.501         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.332         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.252         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 10.770        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.893                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.822                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  9221 ; 0.016 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES): 12520 ; 1.724 ; 1.979       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):  1102 ; 6.787 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):  1414 ; 0.113 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  6830 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  5243 ; 0.251 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   596 ; 0.219 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    45 ; 0.262 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     7 ; 0.262 ; 0.200       
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):  5549 ; 0.786 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  9028 ; 1.462 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  3672 ; 2.250 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  3492 ; 3.648 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL PLUS MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1OIY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-JUN-03.                  
REMARK 100 THE PDBE ID CODE IS EBI-12955.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-MAY-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 7.00                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.93930                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 53738                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 47.140                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.3                               
REMARK 200  DATA REDUNDANCY                : 2.270                              
REMARK 200  R MERGE                    (I) : 0.10500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 5.0142                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.53                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 80.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.83                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.28000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.560                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: PDB ENTRY 1H1S                                       
REMARK 200                                                                      
REMARK 200 REMARK: USED DATA TO 3.5 A FOR MR                                    
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS  (%): 55.6                                       
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.8                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.7-0.85 M POTASSIUM CHLORIDE,           
REMARK 280  1.1-1.25 M AMMONIUM SULFATE, 40 MM HEPES, PH 7.0,                   
REMARK 280  5 MM DITHIOTHREITOL, 10 MG/ML PROTEIN,                              
REMARK 280  8M SODIUM FORMATE CRYO-PROTECTANT                                   
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       36.99850            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       73.93250            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       67.43600            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       73.93250            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       36.99850            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       67.43600            
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 GENERATING THE BIOMOLECULE                                           
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE:  1                                                      
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PQS                                                   
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 350 BIOMOLECULE:  2                                                      
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D                                  
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 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400  CYCLIN CONTROLS THE CELL CYCLE AT THE G1/S                          
REMARK 400   (START) AND THE G2/M (MITOSIS) TRANSITIONS.                        
REMARK 400  KINASE INTERACTS WITH CYCLINS A, D, OR E.                           
REMARK 400   ACTIVITY OF CDK2 IS MAXIMAL DURING S PHASE AND G2.                 
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    -3                                                      
REMARK 465     PRO A    -2                                                      
REMARK 465     GLY A    -1                                                      
REMARK 465     ASP A    38                                                      
REMARK 465     THR A    39                                                      
REMARK 465     GLU A    40                                                      
REMARK 465     ARG A   297                                                      
REMARK 465     LEU A   298                                                      
REMARK 465     MET B   173                                                      
REMARK 465     GLU B   174                                                      
REMARK 465     GLY C    -3                                                      
REMARK 465     PRO C    -2                                                      
REMARK 465     GLY C    -1                                                      
REMARK 465     ARG C   297                                                      
REMARK 465     LEU C   298                                                      
REMARK 465     MET D   173                                                      
REMARK 465     GLU D   174                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HIS A   161  -  O    HOH A  2063              2.08            
REMARK 500   OG   SER B   353  -  OH   TYR B   382              2.13            
REMARK 500   OH   TYR C   168  -  OE1  GLU C   195              2.16            
REMARK 500   O    MET C   196  -  O    HOH C  2034              2.15            
REMARK 500   O    ASP C   258  -  OG   SER C   261              2.16            
REMARK 500   O    GLY C   259  -  N    SER C   261              2.13            
REMARK 500   O    HOH A  2108  -  O    HOH A  2110              2.20            
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 A  68   CB  -  CG  -  OD2 ANGL. DEV. =   6.6 DEGREES          
REMARK 500    ASP A 145   CB  -  CG  -  OD2 ANGL. DEV. =   5.5 DEGREES          
REMARK 500    ARG A 157   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.1 DEGREES          
REMARK 500    ASP A 256   CB  -  CG  -  OD2 ANGL. DEV. =   5.6 DEGREES          
REMARK 500    ASP B 205   CB  -  CG  -  OD2 ANGL. DEV. =   5.6 DEGREES          
REMARK 500    ASP B 216   CB  -  CG  -  OD2 ANGL. DEV. =   7.5 DEGREES          
REMARK 500    ASP B 343   CB  -  CG  -  OD2 ANGL. DEV. =   5.5 DEGREES          
REMARK 500    ASP B 393   CB  -  CG  -  OD2 ANGL. DEV. =   7.1 DEGREES          
REMARK 500    ASP C 145   CB  -  CG  -  OD2 ANGL. DEV. =   6.2 DEGREES          
REMARK 500    ASP C 247   CB  -  CG  -  OD2 ANGL. DEV. =   5.5 DEGREES          
REMARK 500    ASP C 256   CB  -  CG  -  OD2 ANGL. DEV. =   6.2 DEGREES          
REMARK 500    ASP D 181   CB  -  CG  -  OD2 ANGL. DEV. =   5.5 DEGREES          
REMARK 500    ASP D 283   CB  -  CG  -  OD2 ANGL. DEV. =   5.9 DEGREES          
REMARK 500    ASP D 393   CB  -  CG  -  OD2 ANGL. DEV. =   5.6 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ALA A  95      -62.10    -14.60                                   
REMARK 500    LEU A  96      -66.72    -95.61                                   
REMARK 500    HIS A 121       40.75   -104.39                                   
REMARK 500    ARG A 122       48.63     37.96                                   
REMARK 500    ARG A 126       13.24     80.68                                   
REMARK 500    ASP A 127       34.88   -159.45                                   
REMARK 500    ASP A 145       79.06     52.26                                   
REMARK 500    VAL A 164      128.45     84.96                                   
REMARK 500    SER A 181     -143.76   -138.83                                   
REMARK 500    THR A 290     -158.38   -121.77                                   
REMARK 500    HIS A 295       96.76    -61.12                                   
REMARK 500    PRO B 176       -1.22    -45.34                                   
REMARK 500    PHE B 304       19.08     48.02                                   
REMARK 500    TRP B 372      103.85    -28.96                                   
REMARK 500    VAL C   7      -63.75   -105.35                                   
REMARK 500    THR C  41      -86.90   -124.29                                   
REMARK 500    LEU C  96      -91.16    -47.47                                   
REMARK 500    ASP C 127       33.88   -169.30                                   
REMARK 500    ASP C 145       94.67     52.38                                   
REMARK 500    HIS C 161      -57.87    -29.39                                   
REMARK 500    VAL C 164      126.83     71.07                                   
REMARK 500    LEU C 166      -76.65    -21.27                                   
REMARK 500    SER C 181     -161.68   -170.60                                   
REMARK 500    ARG C 199        9.65     51.51                                   
REMARK 500    SER C 232       43.92    -96.56                                   
REMARK 500    PRO C 254        5.79    -67.27                                   
REMARK 500    ARG C 260       56.75    -55.18                                   
REMARK 500    SER C 261      -53.59   -169.17                                   
REMARK 500    SER C 264      -37.37    -28.28                                   
REMARK 500    ALA C 282       44.10    -72.80                                   
REMARK 500    PRO C 294     -179.84    -63.32                                   
REMARK 500    PRO D 176      -17.24    -23.24                                   
REMARK 500    ASP D 283       69.00     35.88                                   
REMARK 500    ASP D 284       13.61     53.09                                   
REMARK 500    THR D 303       54.12     34.94                                   
REMARK 500    VAL D 311      -46.50    -25.45                                   
REMARK 500    LEU D 315      -71.53    -23.71                                   
REMARK 500    GLU D 330      -72.41    -44.35                                   
REMARK 500    GLU D 338      -72.29    -39.08                                   
REMARK 500    ALA D 344      -71.35    -65.09                                   
REMARK 500    ALA D 358      -75.50    -51.12                                   
REMARK 500    TYR D 365      -85.05    -37.22                                   
REMARK 500    THR D 366      -54.22    -28.00                                   
REMARK 500    TRP D 372       85.17     -9.58                                   
REMARK 500    LYS D 379      -73.36    -70.67                                   
REMARK 500    LEU D 384      -10.94    -45.40                                   
REMARK 500    TYR D 413       35.68    -89.12                                   
REMARK 500    ASN D 431       87.17     57.49                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
REMARK 620   SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                           
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG B1433  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ILE B 206   O                                                      
REMARK 620 2 MET B 200   O   106.6                                              
REMARK 620 3 GLN B 203   O    89.5  86.3                                        
REMARK 620 4 HOH B2004   O    91.8  97.9 175.1                                  
REMARK 620 5 HOH B2025   O    72.1 171.1  84.9  91.0                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  MG B1433                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE N41 A1298                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE N41 C1298                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SGM B1193                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SGM D1193                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1AQ1   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR STAUROSPORINE                                    
REMARK 900 RELATED ID: 1B38   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1B39   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED                      
REMARK 900   ON THR 160                                                         
REMARK 900 RELATED ID: 1BUH   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 KINASE                          
REMARK 900  COMPLEX WITHCELL CYCLE-REGULATORY PROTEIN                           
REMARK 900  CKSHS1                                                              
REMARK 900 RELATED ID: 1CKP   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR PURVALANOL B                                     
REMARK 900 RELATED ID: 1DI8   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) IN COMPLEX WITH 4-[3-                                       
REMARK 900  HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE                            
REMARK 900 RELATED ID: 1DM2   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR HYMENIALDISINE                                   
REMARK 900 RELATED ID: 1E1V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU2058                                           
REMARK 900 RELATED ID: 1E1X   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR NU6027                                           
REMARK 900 RELATED ID: 1E9H   RELATED DB: PDB                                   
REMARK 900  THR 160 PHOSPHORYLATED CDK2 - HUMAN CYCLIN                          
REMARK 900  A3 COMPLEX WITH THE INHIBITOR INDIRUBIN-5-                          
REMARK 900  SULPHONATE BOUND                                                    
REMARK 900 RELATED ID: 1F5Q   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF MURINE GAMMA HERPESVIRUS                       
REMARK 900   CYCLIN COMPLEXED TO HUMAN CYCLIN DEPENDANT                         
REMARK 900  KINASE 2                                                            
REMARK 900 RELATED ID: 1FIN   RELATED DB: PDB                                   
REMARK 900  CYCLIN A - CYCLIN-DEPENDENT KINASE 2 COMPLEX                        
REMARK 900 RELATED ID: 1FQ1   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF KINASE ASSOCIATED                              
REMARK 900  PHOSPHATASE (KAP) INCOMPLEX WITH PHOSPHO-CDK2                       
REMARK 900 RELATED ID: 1FVT   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) INCOMPLEX WITH AN OXINDOLE INHIBITOR                        
REMARK 900 RELATED ID: 1G5S   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT                         
REMARK 900  KINASE 2 (CDK2)IN COMPLEX WITH THE                                  
REMARK 900  INHIBITOR H717                                                      
REMARK 900 RELATED ID: 1GIH   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GII   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GIJ   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE CDK4INHIBITOR                                              
REMARK 900 RELATED ID: 1GY3   RELATED DB: PDB                                   
REMARK 900  PCDK2/CYCLIN A IN COMPLEX WITH MGADP,                               
REMARK 900  NITRATE AND PEPTIDE SUBSTRATE                                       
REMARK 900 RELATED ID: 1GZ8   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
REMARK 900  WITH THE INHIBITOR 2-AMINO-6-(3'-METHYL-                            
REMARK 900  2'-OXO)BUTOXYPURINE                                                 
REMARK 900 RELATED ID: 1H00   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H01   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H06   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H07   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H08   RELATED DB: PDB                                   
REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4                           
REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
REMARK 900 RELATED ID: 1H0U   RELATED DB: PDB                                   
REMARK 900  M. SMEGMATIS ARYLAMINE N-ACETYL TRANSFERASE                         
REMARK 900 RELATED ID: 1H0V   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 2-AMINO-6-[(R                            
REMARK 900  )-PYRROLIDINO-5'-YL]METHOXYPURINE                                   
REMARK 900 RELATED ID: 1H0W   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
REMARK 900  COMPLEX WITH THE INHIBITOR 2-AMINO-6-[                              
REMARK 900  CYCLOHEX-3-ENYL]METHOXYPURINE                                       
REMARK 900 RELATED ID: 1H1P   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU2058                        
REMARK 900 RELATED ID: 1H1Q   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6094                        
REMARK 900 RELATED ID: 1H1R   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6086                        
REMARK 900 RELATED ID: 1H1S   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6102                        
REMARK 900 RELATED ID: 1H24   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH A 9 RESIDUE                            
REMARK 900  RECRUITMENT PEPTIDE FROM E2F                                        
REMARK 900 RELATED ID: 1H25   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM E2F                                       
REMARK 900 RELATED ID: 1H26   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P53                                       
REMARK 900 RELATED ID: 1H27   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P27                                       
REMARK 900 RELATED ID: 1H28   RELATED DB: PDB                                   
REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
REMARK 900   RECRUITMENT PEPTIDE FROM P107                                      
REMARK 900 RELATED ID: 1HCK   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1HCL   RELATED DB: PDB                                   
REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
REMARK 900 RELATED ID: 1JSV   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
REMARK 900   (CDK2) INCOMPLEX WITH 4-[(6-AMINO-4-                               
REMARK 900  PYRIMIDINYL)AMINO]BENZENESULFONAMIDE                                
REMARK 900 RELATED ID: 1JVP   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 (                                   
REMARK 900  UNPHOSPHORYLATED) INCOMPLEX WITH PKF049-365                         
REMARK 900 RELATED ID: 1KE5   RELATED DB: PDB                                   
REMARK 900  CDK2 COMPLEXED WITH N-METHYL-4-{[(2-OXO-                            
REMARK 900  1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]                              
REMARK 900  AMINO}BENZENESULFONAMIDE                                            
REMARK 900 RELATED ID: 1KE6   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO                              
REMARK 900  -8H-[1,3]THIAZOLO[5,4-E]INDOL-8-                                    
REMARK 900  YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE                         
REMARK 900 RELATED ID: 1KE7   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-                                
REMARK 900  BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-                            
REMARK 900  OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE                             
REMARK 900 RELATED ID: 1KE8   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3                              
REMARK 900  -YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-                            
REMARK 900  YL)BENZENESULFONAMIDE                                               
REMARK 900 RELATED ID: 1KE9   RELATED DB: PDB                                   
REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
REMARK 900  WITH 3-{[4-({[AMINO(IMINO)METHYL]                                   
REMARK 900  AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-                         
REMARK 900  DIHYDRO-1H-INDOLE                                                   
REMARK 900 RELATED ID: 1QMZ   RELATED DB: PDB                                   
REMARK 900  PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE                             
REMARK 900  PEPTIDE COMPLEX                                                     
REMARK 900 RELATED ID: 1FVV   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX                           
REMARK 900   WITH AN OXINDOLEINHIBITOR                                          
REMARK 900 RELATED ID: 1JST   RELATED DB: PDB                                   
REMARK 900  PHOSPHORYLATED CYCLIN-DEPENDENT KINASE-2 BOUND                      
REMARK 900   TO CYCLIN A                                                        
REMARK 900 RELATED ID: 1JSU   RELATED DB: PDB                                   
REMARK 900  P27(KIP1)/CYCLIN A/CDK2 COMPLEX                                     
REMARK 900 RELATED ID: 1OI9   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH A 6-                                        
REMARK 900 RELATED ID: 1OGU   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH A 2-ARYLAMINO-4-                            
REMARK 900  CYCLOHEXYLMETHYL-5-NITROSO-6-AMINOPYRIMIDINE                        
REMARK 900  INHIBITOR                                                           
REMARK 900 RELATED ID: 1OIU   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
REMARK 900  CYCLIN A COMPLEXED WITH A 6-                                        
REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
REMARK 900 RELATED ID: 1PKD   RELATED DB: PDB                                   
REMARK 900  THE CRYSTAL STRUCTURE OF UCN-01 IN COMPLEX                          
REMARK 900   WITH PHOSPHO-CDK2/CYCLIN A                                         
DBREF  1OIY A   -3     0  PDB    1OIY     1OIY            -3      0             
DBREF  1OIY A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  1OIY B  173   173  PDB    1OIY     1OIY           173    173             
DBREF  1OIY B  174   432  UNP    P20248   CGA2_HUMAN     174    432             
DBREF  1OIY C   -3     0  PDB    1OIY     1OIY            -3      0             
DBREF  1OIY C    1   298  UNP    P24941   CDK2_HUMAN       1    298             
DBREF  1OIY D  173   173  PDB    1OIY     1OIY           173    173             
DBREF  1OIY D  174   432  UNP    P20248   CGA2_HUMAN     174    432             
SEQRES   1 A  302  GLY PRO GLY SER MET GLU ASN PHE GLN LYS VAL GLU LYS          
SEQRES   2 A  302  ILE GLY GLU GLY THR TYR GLY VAL VAL TYR LYS ALA ARG          
SEQRES   3 A  302  ASN LYS LEU THR GLY GLU VAL VAL ALA LEU LYS LYS ILE          
SEQRES   4 A  302  ARG LEU ASP THR GLU THR GLU GLY VAL PRO SER THR ALA          
SEQRES   5 A  302  ILE ARG GLU ILE SER LEU LEU LYS GLU LEU ASN HIS PRO          
SEQRES   6 A  302  ASN ILE VAL LYS LEU LEU ASP VAL ILE HIS THR GLU ASN          
SEQRES   7 A  302  LYS LEU TYR LEU VAL PHE GLU PHE LEU HIS GLN ASP LEU          
SEQRES   8 A  302  LYS LYS PHE MET ASP ALA SER ALA LEU THR GLY ILE PRO          
SEQRES   9 A  302  LEU PRO LEU ILE LYS SER TYR LEU PHE GLN LEU LEU GLN          
SEQRES  10 A  302  GLY LEU ALA PHE CYS HIS SER HIS ARG VAL LEU HIS ARG          
SEQRES  11 A  302  ASP LEU LYS PRO GLN ASN LEU LEU ILE ASN THR GLU GLY          
SEQRES  12 A  302  ALA ILE LYS LEU ALA ASP PHE GLY LEU ALA ARG ALA PHE          
SEQRES  13 A  302  GLY VAL PRO VAL ARG THR TYR TPO HIS GLU VAL VAL THR          
SEQRES  14 A  302  LEU TRP TYR ARG ALA PRO GLU ILE LEU LEU GLY CYS LYS          
SEQRES  15 A  302  TYR TYR SER THR ALA VAL ASP ILE TRP SER LEU GLY CYS          
SEQRES  16 A  302  ILE PHE ALA GLU MET VAL THR ARG ARG ALA LEU PHE PRO          
SEQRES  17 A  302  GLY ASP SER GLU ILE ASP GLN LEU PHE ARG ILE PHE ARG          
SEQRES  18 A  302  THR LEU GLY THR PRO ASP GLU VAL VAL TRP PRO GLY VAL          
SEQRES  19 A  302  THR SER MET PRO ASP TYR LYS PRO SER PHE PRO LYS TRP          
SEQRES  20 A  302  ALA ARG GLN ASP PHE SER LYS VAL VAL PRO PRO LEU ASP          
SEQRES  21 A  302  GLU ASP GLY ARG SER LEU LEU SER GLN MET LEU HIS TYR          
SEQRES  22 A  302  ASP PRO ASN LYS ARG ILE SER ALA LYS ALA ALA LEU ALA          
SEQRES  23 A  302  HIS PRO PHE PHE GLN ASP VAL THR LYS PRO VAL PRO HIS          
SEQRES  24 A  302  LEU ARG LEU                                                  
SEQRES   1 B  260  MET GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR TYR          
SEQRES   2 B  260  LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL GLY          
SEQRES   3 B  260  TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER MET ARG          
SEQRES   4 B  260  ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU GLU          
SEQRES   5 B  260  TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL ASN          
SEQRES   6 B  260  TYR ILE ASP ARG PHE LEU SER SER MET SER VAL LEU ARG          
SEQRES   7 B  260  GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU LEU          
SEQRES   8 B  260  ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL ALA          
SEQRES   9 B  260  GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS LYS          
SEQRES  10 B  260  GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL LEU          
SEQRES  11 B  260  THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE LEU          
SEQRES  12 B  260  THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS LYS          
SEQRES  13 B  260  VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER LEU          
SEQRES  14 B  260  ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER VAL          
SEQRES  15 B  260  ILE ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR VAL          
SEQRES  16 B  260  THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS THR          
SEQRES  17 B  260  GLY TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET ASP          
SEQRES  18 B  260  LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA GLN          
SEQRES  19 B  260  GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR HIS          
SEQRES  20 B  260  GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN LEU          
SEQRES   1 C  302  GLY PRO GLY SER MET GLU ASN PHE GLN LYS VAL GLU LYS          
SEQRES   2 C  302  ILE GLY GLU GLY THR TYR GLY VAL VAL TYR LYS ALA ARG          
SEQRES   3 C  302  ASN LYS LEU THR GLY GLU VAL VAL ALA LEU LYS LYS ILE          
SEQRES   4 C  302  ARG LEU ASP THR GLU THR GLU GLY VAL PRO SER THR ALA          
SEQRES   5 C  302  ILE ARG GLU ILE SER LEU LEU LYS GLU LEU ASN HIS PRO          
SEQRES   6 C  302  ASN ILE VAL LYS LEU LEU ASP VAL ILE HIS THR GLU ASN          
SEQRES   7 C  302  LYS LEU TYR LEU VAL PHE GLU PHE LEU HIS GLN ASP LEU          
SEQRES   8 C  302  LYS LYS PHE MET ASP ALA SER ALA LEU THR GLY ILE PRO          
SEQRES   9 C  302  LEU PRO LEU ILE LYS SER TYR LEU PHE GLN LEU LEU GLN          
SEQRES  10 C  302  GLY LEU ALA PHE CYS HIS SER HIS ARG VAL LEU HIS ARG          
SEQRES  11 C  302  ASP LEU LYS PRO GLN ASN LEU LEU ILE ASN THR GLU GLY          
SEQRES  12 C  302  ALA ILE LYS LEU ALA ASP PHE GLY LEU ALA ARG ALA PHE          
SEQRES  13 C  302  GLY VAL PRO VAL ARG THR TYR TPO HIS GLU VAL VAL THR          
SEQRES  14 C  302  LEU TRP TYR ARG ALA PRO GLU ILE LEU LEU GLY CYS LYS          
SEQRES  15 C  302  TYR TYR SER THR ALA VAL ASP ILE TRP SER LEU GLY CYS          
SEQRES  16 C  302  ILE PHE ALA GLU MET VAL THR ARG ARG ALA LEU PHE PRO          
SEQRES  17 C  302  GLY ASP SER GLU ILE ASP GLN LEU PHE ARG ILE PHE ARG          
SEQRES  18 C  302  THR LEU GLY THR PRO ASP GLU VAL VAL TRP PRO GLY VAL          
SEQRES  19 C  302  THR SER MET PRO ASP TYR LYS PRO SER PHE PRO LYS TRP          
SEQRES  20 C  302  ALA ARG GLN ASP PHE SER LYS VAL VAL PRO PRO LEU ASP          
SEQRES  21 C  302  GLU ASP GLY ARG SER LEU LEU SER GLN MET LEU HIS TYR          
SEQRES  22 C  302  ASP PRO ASN LYS ARG ILE SER ALA LYS ALA ALA LEU ALA          
SEQRES  23 C  302  HIS PRO PHE PHE GLN ASP VAL THR LYS PRO VAL PRO HIS          
SEQRES  24 C  302  LEU ARG LEU                                                  
SEQRES   1 D  260  MET GLU VAL PRO ASP TYR HIS GLU ASP ILE HIS THR TYR          
SEQRES   2 D  260  LEU ARG GLU MET GLU VAL LYS CYS LYS PRO LYS VAL GLY          
SEQRES   3 D  260  TYR MET LYS LYS GLN PRO ASP ILE THR ASN SER MET ARG          
SEQRES   4 D  260  ALA ILE LEU VAL ASP TRP LEU VAL GLU VAL GLY GLU GLU          
SEQRES   5 D  260  TYR LYS LEU GLN ASN GLU THR LEU HIS LEU ALA VAL ASN          
SEQRES   6 D  260  TYR ILE ASP ARG PHE LEU SER SER MET SER VAL LEU ARG          
SEQRES   7 D  260  GLY LYS LEU GLN LEU VAL GLY THR ALA ALA MET LEU LEU          
SEQRES   8 D  260  ALA SER LYS PHE GLU GLU ILE TYR PRO PRO GLU VAL ALA          
SEQRES   9 D  260  GLU PHE VAL TYR ILE THR ASP ASP THR TYR THR LYS LYS          
SEQRES  10 D  260  GLN VAL LEU ARG MET GLU HIS LEU VAL LEU LYS VAL LEU          
SEQRES  11 D  260  THR PHE ASP LEU ALA ALA PRO THR VAL ASN GLN PHE LEU          
SEQRES  12 D  260  THR GLN TYR PHE LEU HIS GLN GLN PRO ALA ASN CYS LYS          
SEQRES  13 D  260  VAL GLU SER LEU ALA MET PHE LEU GLY GLU LEU SER LEU          
SEQRES  14 D  260  ILE ASP ALA ASP PRO TYR LEU LYS TYR LEU PRO SER VAL          
SEQRES  15 D  260  ILE ALA GLY ALA ALA PHE HIS LEU ALA LEU TYR THR VAL          
SEQRES  16 D  260  THR GLY GLN SER TRP PRO GLU SER LEU ILE ARG LYS THR          
SEQRES  17 D  260  GLY TYR THR LEU GLU SER LEU LYS PRO CYS LEU MET ASP          
SEQRES  18 D  260  LEU HIS GLN THR TYR LEU LYS ALA PRO GLN HIS ALA GLN          
SEQRES  19 D  260  GLN SER ILE ARG GLU LYS TYR LYS ASN SER LYS TYR HIS          
SEQRES  20 D  260  GLY VAL SER LEU LEU ASN PRO PRO GLU THR LEU ASN LEU          
MODRES 1OIY TPO A  160  THR  PHOSPHOTHREONINE                                   
MODRES 1OIY TPO C  160  THR  PHOSPHOTHREONINE                                   
HET    TPO  A 160      11                                                       
HET    TPO  C 160      11                                                       
HET     MG  B1433       1                                                       
HET    N41  A1298      27                                                       
HET    N41  C1298      27                                                       
HET    SGM  B1193       6                                                       
HET    SGM  D1193       6                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     N41 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--                     
HETNAM   2 N41  BENZAMIDE                                                       
HETNAM     SGM MONOTHIOGLYCEROL                                                 
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   1  TPO    2(C4 H10 N O6 P)                                             
FORMUL   5   MG    MG 2+                                                        
FORMUL   6  N41    2(C19 H22 N6 O2)                                             
FORMUL   8  SGM    2(C3 H8 O2 S)                                                
FORMUL  10  HOH   *278(H2 O1)                                                   
HELIX    1   1 PRO A   45  LEU A   58  1                                  14    
HELIX    2   2 LEU A   87  SER A   94  1                                   8    
HELIX    3   3 PRO A  100  HIS A  121  1                                  22    
HELIX    4   4 LYS A  129  GLN A  131  5                                   3    
HELIX    5   5 ASP A  145  ALA A  149  5                                   5    
HELIX    6   6 THR A  165  ARG A  169  5                                   5    
HELIX    7   7 ALA A  170  LEU A  175  1                                   6    
HELIX    8   8 THR A  182  ARG A  199  1                                  18    
HELIX    9   9 SER A  207  GLY A  220  1                                  14    
HELIX   10  10 GLY A  229  MET A  233  5                                   5    
HELIX   11  11 ASP A  247  VAL A  252  1                                   6    
HELIX   12  12 ASP A  256  LEU A  267  1                                  12    
HELIX   13  13 SER A  276  LEU A  281  1                                   6    
HELIX   14  14 ALA A  282  GLN A  287  5                                   6    
HELIX   15  15 TYR B  178  CYS B  193  1                                  16    
HELIX   16  16 THR B  207  TYR B  225  1                                  19    
HELIX   17  17 GLN B  228  SER B  244  1                                  17    
HELIX   18  18 LEU B  249  GLU B  269  1                                  21    
HELIX   19  19 GLU B  274  ILE B  281  1                                   8    
HELIX   20  20 THR B  287  LEU B  302  1                                  16    
HELIX   21  21 THR B  310  PHE B  319  1                                  10    
HELIX   22  22 LEU B  320  GLN B  322  5                                   3    
HELIX   23  23 ASN B  326  ASP B  343  1                                  18    
HELIX   24  24 ASP B  343  LEU B  348  1                                   6    
HELIX   25  25 LEU B  351  GLY B  369  1                                  19    
HELIX   26  26 PRO B  373  GLY B  381  1                                   9    
HELIX   27  27 THR B  383  ALA B  401  1                                  19    
HELIX   28  28 PRO B  402  HIS B  404  5                                   3    
HELIX   29  29 GLN B  407  TYR B  413  1                                   7    
HELIX   30  30 LYS B  414  HIS B  419  5                                   6    
HELIX   31  31 GLY B  420  LEU B  424  5                                   5    
HELIX   32  32 PRO C   45  LEU C   58  1                                  14    
HELIX   33  33 LEU C   87  ALA C   95  1                                   9    
HELIX   34  34 PRO C  100  HIS C  121  1                                  22    
HELIX   35  35 THR C  165  ARG C  169  5                                   5    
HELIX   36  36 ALA C  170  LEU C  175  1                                   6    
HELIX   37  37 THR C  182  ARG C  199  1                                  18    
HELIX   38  38 SER C  207  GLY C  220  1                                  14    
HELIX   39  39 GLY C  229  MET C  233  5                                   5    
HELIX   40  40 ASP C  247  VAL C  252  1                                   6    
HELIX   41  41 ASP C  258  HIS C  268  1                                  11    
HELIX   42  42 SER C  276  ALA C  282  1                                   7    
HELIX   43  43 HIS C  283  GLN C  287  5                                   5    
HELIX   44  44 VAL D  175  ASP D  177  5                                   3    
HELIX   45  45 TYR D  178  CYS D  193  1                                  16    
HELIX   46  46 GLY D  198  GLN D  203  5                                   6    
HELIX   47  47 THR D  207  TYR D  225  1                                  19    
HELIX   48  48 GLN D  228  MET D  246  1                                  19    
HELIX   49  49 LEU D  249  GLY D  251  5                                   3    
HELIX   50  50 LYS D  252  GLU D  269  1                                  18    
HELIX   51  51 GLU D  274  THR D  282  1                                   9    
HELIX   52  52 THR D  287  LEU D  302  1                                  16    
HELIX   53  53 THR D  310  PHE D  319  1                                  10    
HELIX   54  54 ASN D  326  ASP D  343  1                                  18    
HELIX   55  55 ASP D  343  LEU D  348  1                                   6    
HELIX   56  56 LEU D  351  GLY D  369  1                                  19    
HELIX   57  57 PRO D  373  GLY D  381  1                                   9    
HELIX   58  58 THR D  383  ALA D  401  1                                  19    
HELIX   59  59 PRO D  402  HIS D  404  5                                   3    
SHEET    1  AA 5 PHE A   4  GLY A  11  0                                        
SHEET    2  AA 5 VAL A  17  ASN A  23 -1  O  VAL A  18   N  ILE A  10           
SHEET    3  AA 5 VAL A  29  ARG A  36 -1  O  VAL A  30   N  ALA A  21           
SHEET    4  AA 5 LYS A  75  GLU A  81 -1  O  LEU A  76   N  ILE A  35           
SHEET    5  AA 5 LEU A  66  HIS A  71 -1  N  LEU A  67   O  VAL A  79           
SHEET    1  AB 3 GLN A  85  ASP A  86  0                                        
SHEET    2  AB 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
SHEET    3  AB 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
SHEET    1  AC 2 VAL A 123  LEU A 124  0                                        
SHEET    2  AC 2 ARG A 150  ALA A 151 -1  O  ARG A 150   N  LEU A 124           
SHEET    1  CA 5 PHE C   4  GLY C  11  0                                        
SHEET    2  CA 5 VAL C  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   TYR A 159                 N   TPO A 160     1555   1555  1.35  
LINK         C   TPO A 160                 N   HIS A 161     1555   1555  1.33  
LINK         SG  CYS B 193                 S1  SGM B1193     1555   1555  2.07  
LINK        MG    MG B1433                 O   HOH B2004     1555   1555  2.86  
LINK        MG    MG B1433                 O   ILE B 206     1555   1555  2.65  
LINK        MG    MG B1433                 O   MET B 200     1555   1555  2.62  
LINK        MG    MG B1433                 O   GLN B 203     1555   1555  2.35  
LINK        MG    MG B1433                 O   HOH B2025     1555   1555  2.99  
LINK         C   TYR C 159                 N   TPO C 160     1555   1555  1.34  
LINK         C   TPO C 160                 N   HIS C 161     1555   1555  1.33  
CISPEP   1 VAL A  154    PRO A  155          0         0.26                     
CISPEP   2 GLN B  323    PRO B  324          0       -19.17                     
CISPEP   3 ASP B  345    PRO B  346          0         0.31                     
CISPEP   4 VAL C  154    PRO C  155          0        -4.38                     
CISPEP   5 GLN D  323    PRO D  324          0         5.56                     
CISPEP   6 ASP D  345    PRO D  346          0         3.73                     
SITE     1 AC1  5 MET B 200  GLN B 203  ILE B 206  HOH B2004                    
SITE     2 AC1  5 HOH B2025                                                     
SITE     1 AC2 17 ILE A  10  GLU A  12  VAL A  18  ALA A  31                    
SITE     2 AC2 17 VAL A  64  PHE A  80  GLU A  81  LEU A  83                    
SITE     3 AC2 17 HIS A  84  ASP A  86  LYS A  89  GLN A 131                    
SITE     4 AC2 17 ASN A 132  LEU A 134  HOH A2117  HOH A2118                    
SITE     5 AC2 17 HOH A2119                                                     
SITE     1 AC3 13 ILE C  10  GLU C  12  VAL C  18  ALA C  31                    
SITE     2 AC3 13 VAL C  64  PHE C  80  GLU C  81  PHE C  82                    
SITE     3 AC3 13 LEU C  83  GLN C  85  ASP C  86  LEU C 134                    
SITE     4 AC3 13 HOH C2035                                                     
SITE     1 AC4  4 MET B 189  LYS B 192  CYS B 193  HOH B2107                    
SITE     1 AC5  4 MET D 189  CYS D 193  ARG D 241  ASP D 305                    
CRYST1   73.997  134.872  147.865  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      0.013514  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007414  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006763        0.00000                         
MTRIX1   1 -0.005890 -0.496170  0.868200       11.16755    1                    
MTRIX2   1 -0.531550 -0.733850 -0.423000      142.41133    1                    
MTRIX3   1  0.847010 -0.463980 -0.259420       71.70934    1                    
MTRIX1   2 -0.001420 -0.496920  0.867790       11.30206    1                    
MTRIX2   2 -0.534820 -0.732880 -0.420540      142.49719    1                    
MTRIX3   2  0.844970 -0.464710 -0.264720       71.42867    1                    
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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