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Database: PDB
Entry: 2OZ7
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Original site: 2OZ7 
HEADER    HORMONE RECEPTOR                        25-FEB-07   2OZ7              
TITLE     CRYSTAL STRUCTURE OF THE HUMAN ANDROGEN RECEPTOR T877A MUTANT LIGAND- 
TITLE    2 BINDING DOMAIN WITH CYPROTERONE ACETATE                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ANDROGEN RECEPTOR;                                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 671-919;                                          
COMPND   5 SYNONYM: DIHYDROTESTOSTERONE RECEPTOR;                               
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: AR, DHTR, NR3C4;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 DE3;                                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PGEX 6P-1                                 
KEYWDS    ANDROGEN RECEPTOR, ANTI-ANDROGEN, PROSTATE CANCER, HORMONE RECEPTOR   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.E.BOHL,Z.WU,D.D.MILLER,C.E.BELL,J.T.DALTON                          
REVDAT   4   09-MAR-11 2OZ7    1       REMARK                                   
REVDAT   3   24-FEB-09 2OZ7    1       VERSN                                    
REVDAT   2   21-AUG-07 2OZ7    1       JRNL                                     
REVDAT   1   27-MAR-07 2OZ7    0                                                
JRNL        AUTH   C.E.BOHL,Z.WU,D.D.MILLER,C.E.BELL,J.T.DALTON                 
JRNL        TITL   CRYSTAL STRUCTURE OF THE T877A HUMAN ANDROGEN RECEPTOR       
JRNL        TITL 2 LIGAND-BINDING DOMAIN COMPLEXED TO CYPROTERONE ACETATE       
JRNL        TITL 3 PROVIDES INSIGHT FOR LIGAND-INDUCED CONFORMATIONAL CHANGES   
JRNL        TITL 4 AND STRUCTURE-BASED DRUG DESIGN.                             
JRNL        REF    J.BIOL.CHEM.                  V. 282 13648 2007              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   17311914                                                     
JRNL        DOI    10.1074/JBC.M611711200                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 21.96                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 418898.550                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 95.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 24327                          
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 SET) : 0.253                           
REMARK   3   FREE R VALUE                     : 0.270                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.500                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1824                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.80                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.91                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 78.00                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 3238                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.4680                       
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            : 2027                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 29                                      
REMARK   3   SOLVENT ATOMS            : 133                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 10.40                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.50                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.60000                                              
REMARK   3    B22 (A**2) : -1.22000                                             
REMARK   3    B33 (A**2) : -0.38000                                             
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) : 0.30                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.51                            
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) : 0.32                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.37                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.006                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.10                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 18.50                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.76                            
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) : 1.400 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.150 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.190 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.130 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.37                                                 
REMARK   3   BSOL        : 52.56                                                
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  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : CPA.PARAM                                      
REMARK   3  PARAMETER FILE  4  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : CPA.TOP                                        
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: ATOMS LISTED IN REMARK 470 WERE NOT       
REMARK   3  MODELED DUE TO LACK OF ELECTRON DENSITY.                            
REMARK   4                                                                      
REMARK   4 2OZ7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-MAR-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB041767.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-JUL-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 95                                 
REMARK 200  PH                             : 7.5                                
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) : 1.54                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : CRYSTALCLEAR (MSC/RIGAKU)          
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 24416                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 21.960                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 3.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.2                               
REMARK 200  DATA REDUNDANCY                : 2.960                              
REMARK 200  R MERGE                    (I) : 0.07500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 71.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.19                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.29800                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.100                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: PDB ENTRY 2AXA                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.30                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.29                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.6 M SODIUM CITRATE, 0.1 M HEPES PH     
REMARK 280  7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K                
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       28.25200            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       35.75300            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       32.91000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       35.75300            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       28.25200            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       32.91000            
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 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     VAL A 887    CG1  CG2                                            
REMARK 470     SER A 888    OG                                                  
REMARK 470     VAL A 889    CG1  CG2                                            
REMARK 470     ASP A 890    CG   OD1  OD2                                       
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    ILE A 815      117.82   -160.27                                   
REMARK 500    MET A 886       88.10    -67.54                                   
REMARK 500    VAL A 887      -66.69     93.58                                   
REMARK 500    ASP A 890       -7.80    -52.97                                   
REMARK 500    PRO A 892      160.68    -49.04                                   
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 133        DISTANCE =  6.12 ANGSTROMS                       
REMARK 525    HOH A 193        DISTANCE =  6.98 ANGSTROMS                       
REMARK 525    HOH A 231        DISTANCE =  8.62 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA4 A 1                   
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2AXA   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1Z95   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2AX6   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2AX7   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1I38   RELATED DB: PDB                                   
DBREF  2OZ7 A  671   919  UNP    P10275   ANDR_HUMAN     671    919             
SEQADV 2OZ7 ALA A  877  UNP  P10275    THR   877 ENGINEERED                     
SEQRES   1 A  249  PRO ILE PHE LEU ASN VAL LEU GLU ALA ILE GLU PRO GLY          
SEQRES   2 A  249  VAL VAL CYS ALA GLY HIS ASP ASN ASN GLN PRO ASP SER          
SEQRES   3 A  249  PHE ALA ALA LEU LEU SER SER LEU ASN GLU LEU GLY GLU          
SEQRES   4 A  249  ARG GLN LEU VAL HIS VAL VAL LYS TRP ALA LYS ALA LEU          
SEQRES   5 A  249  PRO GLY PHE ARG ASN LEU HIS VAL ASP ASP GLN MET ALA          
SEQRES   6 A  249  VAL ILE GLN TYR SER TRP MET GLY LEU MET VAL PHE ALA          
SEQRES   7 A  249  MET GLY TRP ARG SER PHE THR ASN VAL ASN SER ARG MET          
SEQRES   8 A  249  LEU TYR PHE ALA PRO ASP LEU VAL PHE ASN GLU TYR ARG          
SEQRES   9 A  249  MET HIS LYS SER ARG MET TYR SER GLN CYS VAL ARG MET          
SEQRES  10 A  249  ARG HIS LEU SER GLN GLU PHE GLY TRP LEU GLN ILE THR          
SEQRES  11 A  249  PRO GLN GLU PHE LEU CYS MET LYS ALA LEU LEU LEU PHE          
SEQRES  12 A  249  SER ILE ILE PRO VAL ASP GLY LEU LYS ASN GLN LYS PHE          
SEQRES  13 A  249  PHE ASP GLU LEU ARG MET ASN TYR ILE LYS GLU LEU ASP          
SEQRES  14 A  249  ARG ILE ILE ALA CYS LYS ARG LYS ASN PRO THR SER CYS          
SEQRES  15 A  249  SER ARG ARG PHE TYR GLN LEU THR LYS LEU LEU ASP SER          
SEQRES  16 A  249  VAL GLN PRO ILE ALA ARG GLU LEU HIS GLN PHE ALA PHE          
SEQRES  17 A  249  ASP LEU LEU ILE LYS SER HIS MET VAL SER VAL ASP PHE          
SEQRES  18 A  249  PRO GLU MET MET ALA GLU ILE ILE SER VAL GLN VAL PRO          
SEQRES  19 A  249  LYS ILE LEU SER GLY LYS VAL LYS PRO ILE TYR PHE HIS          
SEQRES  20 A  249  THR GLN                                                      
HET    CA4  A   1      29                                                       
HETNAM     CA4 CYPROTERONE ACETATE                                              
FORMUL   2  CA4    C24 H29 CL O4                                                
FORMUL   3  HOH   *133(H2 O)                                                    
HELIX    1   1 PRO A  671  GLU A  681  1                                  11    
HELIX    2   2 SER A  696  ALA A  721  1                                  26    
HELIX    3   3 GLY A  724  LEU A  728  5                                   5    
HELIX    4   4 HIS A  729  ASN A  758  1                                  30    
HELIX    5   5 ASN A  771  SER A  778  1                                   8    
HELIX    6   6 MET A  780  LEU A  797  1                                  18    
HELIX    7   7 THR A  800  PHE A  813  1                                  14    
HELIX    8   8 ASN A  823  LYS A  845  1                                  23    
HELIX    9   9 ASN A  848  MET A  886  1                                  39    
HELIX   10  10 PRO A  892  GLN A  902  1                                  11    
HELIX   11  11 GLN A  902  SER A  908  1                                   7    
SHEET    1   A 2 LEU A 762  ALA A 765  0                                        
SHEET    2   A 2 LEU A 768  PHE A 770 -1  O  PHE A 770   N  LEU A 762           
SHEET    1   B 2 ILE A 815  PRO A 817  0                                        
SHEET    2   B 2 VAL A 911  PRO A 913 -1  O  LYS A 912   N  ILE A 816           
SITE     1 AC1 16 HOH A 108  LEU A 701  LEU A 704  ASN A 705                    
SITE     2 AC1 16 LEU A 707  GLN A 711  MET A 742  ARG A 752                    
SITE     3 AC1 16 PHE A 764  SER A 778  MET A 780  MET A 787                    
SITE     4 AC1 16 PHE A 876  ALA A 877  LEU A 880  PHE A 891                    
CRYST1   56.504   65.820   71.506  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      0.017698  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.015193  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013985        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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