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Database: PDB
Entry: 4R3M
LinkDB: 4R3M
Original site: 4R3M 
HEADER    CHAPERONE/CHAPERONE INHIBITOR           16-AUG-14   4R3M              
TITLE     CRYSTAL STRUCTURE OF HUMAN HSP90 WITH JR9                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 16-223;                                       
COMPND   5 SYNONYM: HEAT SHOCK 86 KDA, HSP 86, HSP86, LIPOPOLYSACCHARIDE-       
COMPND   6 ASSOCIATED PROTEIN 2, LAP-2, LPS-ASSOCIATED PROTEIN 2, RENAL         
COMPND   7 CARCINOMA ANTIGEN NY-REN-38;                                         
COMPND   8 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: HSP90A, HSP90AA1, HSPC1, HSPCA;                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    CHAPERONE/CHAPERONE INHIBITOR, CHAPERONE-CHAPERONE INHIBITOR COMPLEX  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.LI,M.YANG,J.REN,B.XIONG,J.HE                                        
REVDAT   2   25-NOV-15 4R3M    1       JRNL                                     
REVDAT   1   05-NOV-14 4R3M    0                                                
JRNL        AUTH   J.REN,M.YANG,H.LIU,D.CAO,D.CHEN,J.LI,L.TANG,J.HE,Y.L.CHEN,   
JRNL        AUTH 2 M.GENG,B.XIONG,J.SHEN                                        
JRNL        TITL   MULTI-SUBSTITUTED 8-AMINOIMIDAZO[1,2-A]PYRAZINES BY          
JRNL        TITL 2 GROEBKE-BLACKBURN-BIENAYME REACTION AND THEIR HSP90          
JRNL        TITL 3 INHIBITORY ACTIVITY.                                         
JRNL        REF    ORG.BIOMOL.CHEM.              V.  13  1531 2015              
JRNL        REFN                   ISSN 1477-0520                               
JRNL        PMID   25490978                                                     
JRNL        DOI    10.1039/C4OB01865F                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.1_1168)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 33.47                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 28091                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.211                           
REMARK   3   R VALUE            (WORKING SET) : 0.209                           
REMARK   3   FREE R VALUE                     : 0.234                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.200                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2022                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 33.4729 -  4.3357    0.99     1977   151  0.1773 0.2089        
REMARK   3     2  4.3357 -  3.4425    1.00     1898   151  0.1818 0.1984        
REMARK   3     3  3.4425 -  3.0076    1.00     1881   145  0.2234 0.2632        
REMARK   3     4  3.0076 -  2.7328    1.00     1888   144  0.2485 0.2448        
REMARK   3     5  2.7328 -  2.5370    1.00     1866   145  0.2424 0.2745        
REMARK   3     6  2.5370 -  2.3874    1.00     1856   144  0.2335 0.2496        
REMARK   3     7  2.3874 -  2.2679    1.00     1855   139  0.2224 0.2511        
REMARK   3     8  2.2679 -  2.1692    1.00     1852   154  0.2083 0.2124        
REMARK   3     9  2.1692 -  2.0857    1.00     1848   129  0.2111 0.2535        
REMARK   3    10  2.0857 -  2.0137    1.00     1848   150  0.2178 0.2531        
REMARK   3    11  2.0137 -  1.9508    1.00     1876   125  0.2135 0.2555        
REMARK   3    12  1.9508 -  1.8950    1.00     1807   164  0.2102 0.2396        
REMARK   3    13  1.8950 -  1.8451    1.00     1863   138  0.2038 0.2330        
REMARK   3    14  1.8451 -  1.8001    0.96     1754   143  0.2139 0.2624        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.170            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.230           
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.007           1703                                  
REMARK   3   ANGLE     :  1.103           2298                                  
REMARK   3   CHIRALITY :  0.079            259                                  
REMARK   3   PLANARITY :  0.004            290                                  
REMARK   3   DIHEDRAL  : 15.607            634                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4R3M COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 26-AUG-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB086856.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-MAY-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRF                               
REMARK 200  BEAMLINE                       : BL17U                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97947                            
REMARK 200  MONOCHROMATOR                  : SI111                              
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28091                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 33.467                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 8.500                              
REMARK 200  R MERGE                    (I) : 0.05500                            
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: PHENIX                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 61.76                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.22                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z+1/2                                     
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        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       33.28900            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.46300            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.44700            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.28900            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.46300            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.44700            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.28900            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.46300            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.44700            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.28900            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.46300            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.44700            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 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    ALA A 124       31.14    -91.58                                   
REMARK 500    ALA A 166     -146.10     62.78                                   
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 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 482        DISTANCE =  6.96 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE JR9 A 301                 
DBREF  4R3M A   16   224  UNP    P07900   HS90A_HUMAN     16    224             
SEQRES   1 A  209  GLU VAL GLU THR PHE ALA PHE GLN ALA GLU ILE ALA GLN          
SEQRES   2 A  209  LEU MET SER LEU ILE ILE ASN THR PHE TYR SER ASN LYS          
SEQRES   3 A  209  GLU ILE PHE LEU ARG GLU LEU ILE SER ASN SER SER ASP          
SEQRES   4 A  209  ALA LEU ASP LYS ILE ARG TYR GLU SER LEU THR ASP PRO          
SEQRES   5 A  209  SER LYS LEU ASP SER GLY LYS GLU LEU HIS ILE ASN LEU          
SEQRES   6 A  209  ILE PRO ASN LYS GLN ASP ARG THR LEU THR ILE VAL ASP          
SEQRES   7 A  209  THR GLY ILE GLY MET THR LYS ALA ASP LEU ILE ASN ASN          
SEQRES   8 A  209  LEU GLY THR ILE ALA LYS SER GLY THR LYS ALA PHE MET          
SEQRES   9 A  209  GLU ALA LEU GLN ALA GLY ALA ASP ILE SER MET ILE GLY          
SEQRES  10 A  209  GLN PHE GLY VAL GLY PHE TYR SER ALA TYR LEU VAL ALA          
SEQRES  11 A  209  GLU LYS VAL THR VAL ILE THR LYS HIS ASN ASP ASP GLU          
SEQRES  12 A  209  GLN TYR ALA TRP GLU SER SER ALA GLY GLY SER PHE THR          
SEQRES  13 A  209  VAL ARG THR ASP THR GLY GLU PRO MET GLY ARG GLY THR          
SEQRES  14 A  209  LYS VAL ILE LEU HIS LEU LYS GLU ASP GLN THR GLU TYR          
SEQRES  15 A  209  LEU GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS LYS HIS          
SEQRES  16 A  209  SER GLN PHE ILE GLY TYR PRO ILE THR LEU PHE VAL GLU          
SEQRES  17 A  209  LYS                                                          
HET    JR9  A 301      29                                                       
HETNAM     JR9 N~3~-BENZYL-2-[(6-BROMO-1,3-BENZODIOXOL-5-YL)                    
HETNAM   2 JR9  METHYL]IMIDAZO[1,2-A]PYRAZINE-3,8-DIAMINE                       
FORMUL   2  JR9    C21 H18 BR N5 O2                                             
FORMUL   3  HOH   *84(H2 O)                                                     
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
HELIX    2   2 GLU A   42  ASP A   66  1                                  25    
HELIX    3   3 PRO A   67  ASP A   71  5                                   5    
HELIX    4   4 THR A   99  ASN A  105  1                                   7    
HELIX    5   5 ASN A  105  LEU A  122  1                                  18    
HELIX    6   6 ASP A  127  GLY A  135  5                                   9    
HELIX    7   7 VAL A  136  LEU A  143  5                                   8    
HELIX    8   8 GLN A  194  LEU A  198  5                                   5    
HELIX    9   9 GLU A  199  SER A  211  1                                  13    
SHEET    1   A 8 GLU A  18  ALA A  21  0                                        
SHEET    2   A 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3   A 8 GLN A 159  SER A 164 -1  N  ALA A 161   O  ARG A 173           
SHEET    4   A 8 ALA A 145  LYS A 153 -1  N  VAL A 150   O  TRP A 162           
SHEET    5   A 8 GLY A 183  LEU A 190 -1  O  ILE A 187   N  THR A 149           
SHEET    6   A 8 THR A  88  ASP A  93 -1  N  ILE A  91   O  VAL A 186           
SHEET    7   A 8 ILE A  78  ASN A  83 -1  N  ASN A  79   O  VAL A  92           
SHEET    8   A 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1 13 ASN A  51  ALA A  55  TYR A  61  ASP A  93                    
SITE     2 AC1 13 MET A  98  ASN A 106  LEU A 107  ILE A 110                    
SITE     3 AC1 13 GLY A 135  PHE A 138  TYR A 139  TRP A 162                    
SITE     4 AC1 13 THR A 184                                                     
CRYST1   66.578   90.926   98.894  90.00  90.00  90.00 I 2 2 2       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      0.015020  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010998  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010112        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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