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Database: PDB
Entry: 2BDJ
LinkDB: 2BDJ
Original site: 2BDJ 
HEADER    TRANSFERASE                             20-OCT-05   2BDJ              
TITLE     SRC KINASE IN COMPLEX WITH INHIBITOR AP23464                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTO-ONCOGENE TYROSINE-PROTEIN KINASE SRC;                
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN;                                             
COMPND   5 SYNONYM: P60-SRC, C-SRC, PP60C-SRC;                                  
COMPND   6 EC: 2.7.1.112;                                                       
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: SRC, SRC1;                                                     
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   9 EXPRESSION_SYSTEM_CELL_LINE: SF-9;                                   
SOURCE  10 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  11 EXPRESSION_SYSTEM_VECTOR: PFASTBAC                                   
KEYWDS    SRC KINASE INHIBITOR, TRANSFERASE                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.DALGARNO,T.STEHLE,P.SCHELLING,S.NARULA,T.SAWYER                     
REVDAT   2   24-FEB-09 2BDJ    1       VERSN                                    
REVDAT   1   24-OCT-06 2BDJ    0                                                
JRNL        AUTH   D.DALGARNO,T.STEHLE,S.NARULA,P.SCHELLING,                    
JRNL        AUTH 2 M.R.VAN SCHRAVENDIJK,S.ADAMS,L.ANDRADE,J.KEATS,              
JRNL        AUTH 3 M.RAM,L.JIN,T.GROSSMAN,I.MACNEIL,C.METCALF III,              
JRNL        AUTH 4 W.SHAKESPEARE,Y.WANG,T.KEENAN,R.SUNDARAMOORTHI,              
JRNL        AUTH 5 R.BOHACEK,M.WEIGELE,T.SAWYER                                 
JRNL        TITL   STRUCTURAL BASIS OF SRC TYROSINE KINASE INHIBITION           
JRNL        TITL 2 WITH A NEW CLASS OF POTENT AND SELECTIVE                     
JRNL        TITL 3 TRISUBSTITUTED PURINE-BASED COMPOUNDS.                       
JRNL        REF    CHEM.BIOL.DRUG DES.           V.  67    46 2006              
JRNL        REFN                   ISSN 1747-0277                               
JRNL        PMID   16492148                                                     
JRNL        DOI    10.1111/J.1747-0285.2005.00316.X                             
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
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)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 9800                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : 10% OF DATA                     
REMARK   3   R VALUE            (WORKING SET) : 0.158                           
REMARK   3   FREE R VALUE                     : 0.277                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 980                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2048                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 161                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : NULL                            
REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  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 2BDJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-NOV-05.                  
REMARK 100 THE RCSB ID CODE IS RCSB034968.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 02-JAN-02                          
REMARK 200  TEMPERATURE           (KELVIN) : 298                                
REMARK 200  PH                             : 6.3                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RU300                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : MIRRORS                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS II                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9800                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 90.6                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 1FMK                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.63                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.44                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG3350, 200MM NH4NO3, PH 6.3,       
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       27.30000            
REMARK 290   SMTRY3   2  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     LEU A   255                                                      
REMARK 465     ALA A   256                                                      
REMARK 465     ASP A   413                                                      
REMARK 465     ASN A   414                                                      
REMARK 465     GLU A   415                                                      
REMARK 465     TYR A   416                                                      
REMARK 465     THR A   417                                                      
REMARK 465     ALA A   418                                                      
REMARK 465     ARG A   419                                                      
REMARK 465     GLN A   420                                                      
REMARK 465     GLY A   421                                                      
REMARK 465     ALA A   422                                                      
REMARK 465     LYS A   423                                                      
REMARK 465     SER A   522                                                      
REMARK 465     THR A   523                                                      
REMARK 465     GLU A   524                                                      
REMARK 465     PRO A   525                                                      
REMARK 465     GLN A   526                                                      
REMARK 465     TYR A   527                                                      
REMARK 465     GLN A   528                                                      
REMARK 465     PRO A   529                                                      
REMARK 465     GLY A   530                                                      
REMARK 465     GLU A   531                                                      
REMARK 465     ASN A   532                                                      
REMARK 465     LEU A   533                                                      
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    ASP A 258     -166.32   -163.92                                   
REMARK 500    GLU A 270      -67.62   -127.55                                   
REMARK 500    PHE A 278       70.69   -101.18                                   
REMARK 500    PRO A 299      -15.69    -39.30                                   
REMARK 500    THR A 301      -34.26    -28.02                                   
REMARK 500    ARG A 385       -9.32     81.79                                   
REMARK 500    ASN A 397       33.35     74.61                                   
REMARK 500    ASP A 404       77.00     63.14                                   
REMARK 500    ASN A 468      -77.59    -45.68                                   
REMARK 500    GLU A 486      -13.74     77.95                                   
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 HET A 800                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2BDF   RELATED DB: PDB                                   
REMARK 900 RELATED COMPLEX                                                      
DBREF  2BDJ A  255   533  UNP    P12931   SRC_HUMAN      257    535             
SEQRES   1 A  279  LEU ALA LYS ASP ALA TRP GLU ILE PRO ARG GLU SER LEU          
SEQRES   2 A  279  ARG LEU GLU VAL LYS LEU GLY GLN GLY CYS PHE GLY GLU          
SEQRES   3 A  279  VAL TRP MET GLY THR TRP ASN GLY THR THR ARG VAL ALA          
SEQRES   4 A  279  ILE LYS THR LEU LYS PRO GLY THR MET SER PRO GLU ALA          
SEQRES   5 A  279  PHE LEU GLN GLU ALA GLN VAL MET LYS LYS LEU ARG HIS          
SEQRES   6 A  279  GLU LYS LEU VAL GLN LEU TYR ALA VAL VAL SER GLU GLU          
SEQRES   7 A  279  PRO ILE TYR ILE VAL THR GLU TYR MET SER LYS GLY SER          
SEQRES   8 A  279  LEU LEU ASP PHE LEU LYS GLY GLU THR GLY LYS TYR LEU          
SEQRES   9 A  279  ARG LEU PRO GLN LEU VAL ASP MET ALA ALA GLN ILE ALA          
SEQRES  10 A  279  SER GLY MET ALA TYR VAL GLU ARG MET ASN TYR VAL HIS          
SEQRES  11 A  279  ARG ASP LEU ARG ALA ALA ASN ILE LEU VAL GLY GLU ASN          
SEQRES  12 A  279  LEU VAL CYS LYS VAL ALA ASP PHE GLY LEU ALA ARG LEU          
SEQRES  13 A  279  ILE GLU ASP ASN GLU TYR THR ALA ARG GLN GLY ALA LYS          
SEQRES  14 A  279  PHE PRO ILE LYS TRP THR ALA PRO GLU ALA ALA LEU TYR          
SEQRES  15 A  279  GLY ARG PHE THR ILE LYS SER ASP VAL TRP SER PHE GLY          
SEQRES  16 A  279  ILE LEU LEU THR GLU LEU THR THR LYS GLY ARG VAL PRO          
SEQRES  17 A  279  TYR PRO GLY MET VAL ASN ARG GLU VAL LEU ASP GLN VAL          
SEQRES  18 A  279  GLU ARG GLY TYR ARG MET PRO CYS PRO PRO GLU CYS PRO          
SEQRES  19 A  279  GLU SER LEU HIS ASP LEU MET CYS GLN CYS TRP ARG LYS          
SEQRES  20 A  279  GLU PRO GLU GLU ARG PRO THR PHE GLU TYR LEU GLN ALA          
SEQRES  21 A  279  PHE LEU GLU ASP TYR PHE THR SER THR GLU PRO GLN TYR          
SEQRES  22 A  279  GLN PRO GLY GLU ASN LEU                                      
HET    HET  A 800      34                                                       
HETNAM     HET 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)                   
HETNAM   2 HET  PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL                        
FORMUL   2  HET    C26 H30 N5 O2 P                                              
FORMUL   3  HOH   *161(H2 O)                                                    
HELIX    1   1 PRO A  263  GLU A  265  5                                   3    
HELIX    2   2 SER A  303  LEU A  317  1                                  15    
HELIX    3   3 LEU A  346  GLY A  352  1                                   7    
HELIX    4   4 GLY A  352  TYR A  357  1                                   6    
HELIX    5   5 ARG A  359  MET A  380  1                                  22    
HELIX    6   6 ARG A  388  ALA A  390  5                                   3    
HELIX    7   7 ALA A  430  GLY A  437  1                                   8    
HELIX    8   8 THR A  440  THR A  457  1                                  18    
HELIX    9   9 VAL A  467  ARG A  477  1                                  11    
HELIX   10  10 PRO A  488  TRP A  499  1                                  12    
HELIX   11  11 GLU A  502  ARG A  506  5                                   5    
HELIX   12  12 THR A  508  TYR A  519  1                                  12    
SHEET    1   A 5 LEU A 267  GLY A 274  0                                        
SHEET    2   A 5 GLU A 280  TRP A 286 -1  O  MET A 283   N  GLU A 270           
SHEET    3   A 5 THR A 290  THR A 296 -1  O  THR A 290   N  TRP A 286           
SHEET    4   A 5 TYR A 335  THR A 338 -1  O  THR A 338   N  ALA A 293           
SHEET    5   A 5 LEU A 325  VAL A 329 -1  N  TYR A 326   O  VAL A 337           
SHEET    1   B 3 GLY A 344  SER A 345  0                                        
SHEET    2   B 3 ILE A 392  VAL A 394 -1  O  VAL A 394   N  GLY A 344           
SHEET    3   B 3 CYS A 400  VAL A 402 -1  O  LYS A 401   N  LEU A 393           
SHEET    1   C 2 TYR A 382  VAL A 383  0                                        
SHEET    2   C 2 ARG A 409  LEU A 410 -1  O  ARG A 409   N  VAL A 383           
CISPEP   1 GLU A  332    PRO A  333          0         0.29                     
SITE     1 AC1 16 HOH A  45  LEU A 273  GLY A 274  VAL A 281                    
SITE     2 AC1 16 ALA A 293  LYS A 295  GLU A 310  ILE A 336                    
SITE     3 AC1 16 THR A 338  GLU A 339  TYR A 340  MET A 341                    
SITE     4 AC1 16 SER A 342  GLY A 344  LEU A 393  ASP A 404                    
CRYST1   42.100   54.600   69.000  90.00  99.97  90.00 P 1 21 1      2          
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      0.023753  0.000000  0.004175        0.00000                         
SCALE2      0.000000  0.018315  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014715        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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