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Entry: 1PMN
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HEADER    TRANSFERASE                             11-JUN-03   1PMN              
TITLE     CRYSTAL STRUCTURE OF JNK3 IN COMPLEX WITH AN IMIDAZOLE-PYRIMIDINE     
TITLE    2 INHIBITOR                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 10;                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: STRESS-ACTIVATED PROTEIN KINASE JNK3, C-JUN N-TERMINAL      
COMPND   5 KINASE 3, MAP KINASE P49 3F12;                                       
COMPND   6 EC: 2.7.1.-;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: MK10_HUMAN;                                                    
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BLD21(DE3);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET15B                                    
KEYWDS    MAP KINASE, APOPTOSIS, INHIBITION, TRANSFERASE                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.SCAPIN,S.B.PATEL,J.LISNOCK,J.W.BECKER,P.V.LOGRASSO                  
REVDAT   3   11-OCT-17 1PMN    1       REMARK                                   
REVDAT   2   24-FEB-09 1PMN    1       VERSN                                    
REVDAT   1   09-SEP-03 1PMN    0                                                
JRNL        AUTH   G.SCAPIN,S.B.PATEL,J.LISNOCK,J.W.BECKER,P.V.LOGRASSO         
JRNL        TITL   THE STRUCTURE OF JNK3 IN COMPLEX WITH SMALL MOLECULE         
JRNL        TITL 2 INHIBITORS: STRUCTURAL BASIS FOR POTENCY AND SELECTIVITY     
JRNL        REF    CHEM.BIOL.                    V.  10   705 2003              
JRNL        REFN                   ISSN 1074-5521                               
JRNL        PMID   12954329                                                     
JRNL        DOI    10.1016/S1074-5521(03)00159-5                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,ACCELRYS                   
REMARK   3               : SOFTWARE INC.(BADGER,BERARD,KUMAR,SZALMA,            
REMARK   3               : YIP,DZAKULA)                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 22.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 98.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 21024                          
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) : 0.231                           
REMARK   3   R VALUE            (WORKING SET) : 0.228                           
REMARK   3   FREE R VALUE                     : 0.266                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1037                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : NULL                 
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE                    (NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : NULL                 
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : NULL                 
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 21296                
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.20                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.28                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 98.50                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1957                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3110                       
REMARK   3   BIN FREE R VALUE                    : 0.3380                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.00                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 114                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2774                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 33                                      
REMARK   3   SOLVENT ATOMS            : 197                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 30.90                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.90                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -16.30000                                            
REMARK   3    B22 (A**2) : 7.07000                                              
REMARK   3    B33 (A**2) : 9.26000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.32                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.34                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.37                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.37                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.012                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.470                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.40                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.000                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.300 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.000 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.200 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.900 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   KSOL        : 0.40                                                 
REMARK   3   BSOL        : 52.90                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1PMN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-JUN-03.                  
REMARK 100 THE DEPOSITION ID IS D_1000019429.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 06-MAR-00                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : X-GEN                              
REMARK 200  DATA SCALING SOFTWARE          : X-GEN                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21026                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 22.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY                : 6.100                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.05900                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.6000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.30                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.80                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.19700                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.400                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: CNX                                                   
REMARK 200 STARTING MODEL: PDB ENTRY 1JNK                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.05                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.41                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG MME 550, ETHYLENE GLYCOL, HEPES,     
REMARK 280  PH 7.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       26.53750            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       53.58700            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.67050            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       53.58700            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.53750            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.67050            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A    38                                                      
REMARK 465     ALA A    39                                                      
REMARK 465     SER A    40                                                      
REMARK 465     LYS A    41                                                      
REMARK 465     SER A    42                                                      
REMARK 465     LYS A    43                                                      
REMARK 465     VAL A    44                                                      
REMARK 465     ARG A   212                                                      
REMARK 465     THR A   213                                                      
REMARK 465     ALA A   214                                                      
REMARK 465     GLY A   215                                                      
REMARK 465     THR A   216                                                      
REMARK 465     PRO A   372                                                      
REMARK 465     PRO A   373                                                      
REMARK 465     GLN A   374                                                      
REMARK 465     ILE A   375                                                      
REMARK 465     TYR A   376                                                      
REMARK 465     ASP A   377                                                      
REMARK 465     LYS A   378                                                      
REMARK 465     SER A   401                                                      
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     GLU A 285    CG   CD   OE1  OE2                                  
REMARK 470     PRO A 371    CG   CD                                             
REMARK 470     GLN A 379    CG   CD   OE1  NE2                                  
REMARK 470     GLU A 382    CG   CD   OE1  OE2                                  
REMARK 470     ARG A 383    CG   CD   NE   CZ   NH1  NH2                        
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    ARG A  97       62.47     36.17                                   
REMARK 500    GLN A 140      -48.85   -137.75                                   
REMARK 500    ARG A 188       -6.55     73.62                                   
REMARK 500    PRO A 264     -169.85    -69.28                                   
REMARK 500    PRO A 314      161.03    -48.35                                   
REMARK 500    ALA A 320       47.43   -107.10                                   
REMARK 500    TYR A 363      141.08    -38.50                                   
REMARK 500    ASP A 364      113.71   -160.41                                   
REMARK 500    ALA A 370      -45.12   -156.79                                   
REMARK 500    LEU A 380      122.51    -12.44                                   
REMARK 500    GLU A 382      -78.25   -146.13                                   
REMARK 500    ARG A 383     -178.75    -34.68                                   
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 984 A 501                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1PMQ   RELATED DB: PDB                                   
REMARK 900 JNK3 IN COMPLEX WITH AN IMIDAZOLE-PYRIMIDINE INHIBITOR               
REMARK 900 RELATED ID: 1PMU   RELATED DB: PDB                                   
REMARK 900 JNK3 IN COMPLEX WITH A PHENANTROLINE INHIBITOR                       
REMARK 900 RELATED ID: 1PMV   RELATED DB: PDB                                   
REMARK 900 JNK3 IN COMPLEX WITH A DIHYDROANTHRAPYRAZOLE INHIBITOR               
DBREF  1PMN A   40   401  UNP    P53779   MK10_HUMAN      40    401             
SEQADV 1PMN MET A   38  UNP  P53779              CLONING ARTIFACT               
SEQADV 1PMN ALA A   39  UNP  P53779              CLONING ARTIFACT               
SEQRES   1 A  364  MET ALA SER LYS SER LYS VAL ASP ASN GLN PHE TYR SER          
SEQRES   2 A  364  VAL GLU VAL GLY ASP SER THR PHE THR VAL LEU LYS ARG          
SEQRES   3 A  364  TYR GLN ASN LEU LYS PRO ILE GLY SER GLY ALA GLN GLY          
SEQRES   4 A  364  ILE VAL CYS ALA ALA TYR ASP ALA VAL LEU ASP ARG ASN          
SEQRES   5 A  364  VAL ALA ILE LYS LYS LEU SER ARG PRO PHE GLN ASN GLN          
SEQRES   6 A  364  THR HIS ALA LYS ARG ALA TYR ARG GLU LEU VAL LEU MET          
SEQRES   7 A  364  LYS CYS VAL ASN HIS LYS ASN ILE ILE SER LEU LEU ASN          
SEQRES   8 A  364  VAL PHE THR PRO GLN LYS THR LEU GLU GLU PHE GLN ASP          
SEQRES   9 A  364  VAL TYR LEU VAL MET GLU LEU MET ASP ALA ASN LEU CYS          
SEQRES  10 A  364  GLN VAL ILE GLN MET GLU LEU ASP HIS GLU ARG MET SER          
SEQRES  11 A  364  TYR LEU LEU TYR GLN MET LEU CYS GLY ILE LYS HIS LEU          
SEQRES  12 A  364  HIS SER ALA GLY ILE ILE HIS ARG ASP LEU LYS PRO SER          
SEQRES  13 A  364  ASN ILE VAL VAL LYS SER ASP CYS THR LEU LYS ILE LEU          
SEQRES  14 A  364  ASP PHE GLY LEU ALA ARG THR ALA GLY THR SER PHE MET          
SEQRES  15 A  364  MET THR PRO TYR VAL VAL THR ARG TYR TYR ARG ALA PRO          
SEQRES  16 A  364  GLU VAL ILE LEU GLY MET GLY TYR LYS GLU ASN VAL ASP          
SEQRES  17 A  364  ILE TRP SER VAL GLY CYS ILE MET GLY GLU MET VAL ARG          
SEQRES  18 A  364  HIS LYS ILE LEU PHE PRO GLY ARG ASP TYR ILE ASP GLN          
SEQRES  19 A  364  TRP ASN LYS VAL ILE GLU GLN LEU GLY THR PRO CYS PRO          
SEQRES  20 A  364  GLU PHE MET LYS LYS LEU GLN PRO THR VAL ARG ASN TYR          
SEQRES  21 A  364  VAL GLU ASN ARG PRO LYS TYR ALA GLY LEU THR PHE PRO          
SEQRES  22 A  364  LYS LEU PHE PRO ASP SER LEU PHE PRO ALA ASP SER GLU          
SEQRES  23 A  364  HIS ASN LYS LEU LYS ALA SER GLN ALA ARG ASP LEU LEU          
SEQRES  24 A  364  SER LYS MET LEU VAL ILE ASP PRO ALA LYS ARG ILE SER          
SEQRES  25 A  364  VAL ASP ASP ALA LEU GLN HIS PRO TYR ILE ASN VAL TRP          
SEQRES  26 A  364  TYR ASP PRO ALA GLU VAL GLU ALA PRO PRO PRO GLN ILE          
SEQRES  27 A  364  TYR ASP LYS GLN LEU ASP GLU ARG GLU HIS THR ILE GLU          
SEQRES  28 A  364  GLU TRP LYS GLU LEU ILE TYR LYS GLU VAL MET ASN SER          
HET    984  A 501      33                                                       
HETNAM     984 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-            
HETNAM   2 984  PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-           
HETNAM   3 984  2-YL}AMINE                                                      
FORMUL   2  984    C25 H30 CL2 N6                                               
FORMUL   3  HOH   *197(H2 O)                                                    
HELIX    1   1 ASN A  101  VAL A  118  1                                  18    
HELIX    2   2 LEU A  153  GLN A  158  1                                   6    
HELIX    3   3 ASP A  162  ALA A  183  1                                  22    
HELIX    4   4 LYS A  191  SER A  193  5                                   3    
HELIX    5   5 ALA A  231  LEU A  236  1                                   6    
HELIX    6   6 ASN A  243  HIS A  259  1                                  17    
HELIX    7   7 ASP A  267  GLY A  280  1                                  14    
HELIX    8   8 CYS A  283  LYS A  289  1                                   7    
HELIX    9   9 GLN A  291  ASN A  300  1                                  10    
HELIX   10  10 THR A  308  PHE A  313  1                                   6    
HELIX   11  11 PRO A  314  PHE A  318  5                                   5    
HELIX   12  12 SER A  322  LEU A  340  1                                  19    
HELIX   13  13 SER A  349  LEU A  354  1                                   6    
HELIX   14  14 HIS A  356  VAL A  361  1                                   6    
HELIX   15  15 ASP A  364  GLU A  369  1                                   6    
HELIX   16  16 THR A  386  ASN A  400  1                                  15    
SHEET    1   A 2 PHE A  48  VAL A  53  0                                        
SHEET    2   A 2 SER A  56  LEU A  61 -1  O  SER A  56   N  VAL A  53           
SHEET    1   B 5 TYR A  64  SER A  72  0                                        
SHEET    2   B 5 ILE A  77  ASP A  83 -1  O  VAL A  78   N  GLY A  71           
SHEET    3   B 5 ARG A  88  SER A  96 -1  O  VAL A  90   N  ALA A  81           
SHEET    4   B 5 ASP A 141  GLU A 147 -1  O  VAL A 142   N  LEU A  95           
SHEET    5   B 5 ASN A 128  PHE A 130 -1  N  PHE A 130   O  TYR A 143           
SHEET    1   C 3 ALA A 151  ASN A 152  0                                        
SHEET    2   C 3 ILE A 195  VAL A 197 -1  O  VAL A 197   N  ALA A 151           
SHEET    3   C 3 LEU A 203  ILE A 205 -1  O  LYS A 204   N  VAL A 196           
SITE     1 AC1 16 ILE A  70  SER A  72  VAL A  78  ALA A  91                    
SITE     2 AC1 16 ILE A  92  LYS A  93  ILE A 124  LEU A 126                    
SITE     3 AC1 16 LEU A 144  MET A 146  MET A 149  ASP A 150                    
SITE     4 AC1 16 ALA A 151  SER A 193  ASN A 194  HOH A 673                    
CRYST1   53.075   71.341  107.174  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.018841  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014017  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009331        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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