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Database: PDB
Entry: 4OKX
LinkDB: 4OKX
Original site: 4OKX 
HEADER    HORMONE RECEPTOR/PEPTIDE                23-JAN-14   4OKX              
TITLE     CRYSTAL STRUCTURE OF W741L-AR-LBD BOUND WITH CO-REGULATOR PEPTIDE     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ANDROGEN RECEPTOR;                                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: LIGAND BINDING DOAMIN;                                     
COMPND   5 SYNONYM: DIHYDROTESTOSTERONE RECEPTOR, NUCLEAR RECEPTOR SUBFAMILY 3  
COMPND   6 GROUP C MEMBER 4;                                                    
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES;                                                       
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: CO-REGULATOR PEPTIDE;                                      
COMPND  11 CHAIN: B;                                                            
COMPND  12 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: AR, DHTR, NR3C4;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET28;                                    
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 SYNTHETIC: YES                                                       
KEYWDS    ALPHA-HELIX, HORMONE/GROWTH FACTOR RECEPTOR, PHOSPHORYLATION, HORMONE 
KEYWDS   2 RECEPTOR-PEPTIDE COMPLEX, SIGNAL TRANSDUCTION                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.S.LIU,C.L.HSU,W.G.WU                                                
REVDAT   2   24-DEC-14 4OKX    1       JRNL                                     
REVDAT   1   20-AUG-14 4OKX    0                                                
JRNL        AUTH   C.L.HSU,J.S.LIU,P.L.WU,H.H.GUAN,Y.L.CHEN,A.C.LIN,H.J.TING,   
JRNL        AUTH 2 S.T.PANG,S.D.YEH,W.L.MA,C.J.CHEN,W.G.WU,C.CHANG              
JRNL        TITL   IDENTIFICATION OF A NEW ANDROGEN RECEPTOR (AR) CO-REGULATOR  
JRNL        TITL 2 BUD31 AND RELATED PEPTIDES TO SUPPRESS WILD-TYPE AND MUTATED 
JRNL        TITL 3 AR-MEDIATED PROSTATE CANCER GROWTH VIA PEPTIDE SCREENING AND 
JRNL        TITL 4 X-RAY STRUCTURE ANALYSIS.                                    
JRNL        REF    MOL ONCOL                     V.   8  1575 2014              
JRNL        REFN                                                                
JRNL        PMID   25091737                                                     
JRNL        DOI    10.1016/J.MOLONC.2014.06.009                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.7.0029                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 27.18                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 15032                          
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) : 0.199                           
REMARK   3   R VALUE            (WORKING SET) : 0.197                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 789                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.10                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.15                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1098                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.65                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2060                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 56                           
REMARK   3   BIN FREE R VALUE                    : 0.2500                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2022                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 111                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 35.33                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.83000                                              
REMARK   3    B22 (A**2) : -1.58000                                             
REMARK   3    B33 (A**2) : -1.24000                                             
REMARK   3    B12 (A**2) : -0.00000                                             
REMARK   3    B13 (A**2) : -0.00000                                             
REMARK   3    B23 (A**2) : -0.00000                                             
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.248         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.202         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.144         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 5.335         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.952                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.927                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2119 ; 0.017 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  2028 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2871 ; 1.850 ; 1.966       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  4650 ; 0.893 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   249 ; 5.809 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    98 ;34.894 ;23.571       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   370 ;16.966 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    12 ;15.913 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   314 ; 0.113 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2341 ; 0.008 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   523 ; 0.003 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 4OKX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-JAN-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB084622.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 150                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSRRC                              
REMARK 200  BEAMLINE                       : BL13B1                             
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          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 15864                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.370                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 6.000                              
REMARK 200  R MERGE                    (I) : 0.03600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 41.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.18                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.20900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 10.400                             
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 4OJB                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.64                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.18                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
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       27.93050            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       35.14550            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       33.33700            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       35.14550            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       27.93050            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       33.33700            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1880 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 11280 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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     GLN A   670                                                      
REMARK 465     CYS A   844                                                      
REMARK 465     LYS A   845                                                      
REMARK 465     ARG A   846                                                      
REMARK 465     LYS A   847                                                      
REMARK 465     ASN A   848                                                      
REMARK 465     PRO A   849                                                      
REMARK 465     THR A   850                                                      
REMARK 465     SER A   851                                                      
REMARK 465     GLN A   919                                                      
REMARK 465     ALA B     3                                                      
REMARK 465     ASN B     4                                                      
REMARK 465     SER B     5                                                      
REMARK 465     SER B    14                                                      
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     ARG B   8    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    ASP A 695       97.10    -59.20                                   
REMARK 500    LEU A 768       73.59   -152.58                                   
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 SO4 A 1001                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 198 A 1002                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4OEA   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OED   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OEY   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OEZ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OFR   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OFU   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OGH   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OH5   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OH6   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OHA   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OIL   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OIU   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OJ9   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OJB   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OK1   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OKB   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OKT   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OKW   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OLM   RELATED DB: PDB                                   
DBREF  4OKX A  670   919  UNP    P10275   ANDR_HUMAN     670    919             
DBREF  4OKX B    3    14  PDB    4OKX     4OKX             3     14             
SEQADV 4OKX LEU A  741  UNP  P10275    TRP   741 ENGINEERED MUTATION            
SEQADV 4OKX ALA A  760  UNP  P10275    ARG   760 ENGINEERED MUTATION            
SEQRES   1 A  250  GLN PRO ILE PHE LEU ASN VAL LEU GLU ALA ILE GLU PRO          
SEQRES   2 A  250  GLY VAL VAL CYS ALA GLY HIS ASP ASN ASN GLN PRO ASP          
SEQRES   3 A  250  SER PHE ALA ALA LEU LEU SER SER LEU ASN GLU LEU GLY          
SEQRES   4 A  250  GLU ARG GLN LEU VAL HIS VAL VAL LYS TRP ALA LYS ALA          
SEQRES   5 A  250  LEU PRO GLY PHE ARG ASN LEU HIS VAL ASP ASP GLN MET          
SEQRES   6 A  250  ALA VAL ILE GLN TYR SER LEU MET GLY LEU MET VAL PHE          
SEQRES   7 A  250  ALA MET GLY TRP ARG SER PHE THR ASN VAL ASN SER ALA          
SEQRES   8 A  250  MET LEU TYR PHE ALA PRO ASP LEU VAL PHE ASN GLU TYR          
SEQRES   9 A  250  ARG MET HIS LYS SER ARG MET TYR SER GLN CYS VAL ARG          
SEQRES  10 A  250  MET ARG HIS LEU SER GLN GLU PHE GLY TRP LEU GLN ILE          
SEQRES  11 A  250  THR PRO GLN GLU PHE LEU CYS MET LYS ALA LEU LEU LEU          
SEQRES  12 A  250  PHE SER ILE ILE PRO VAL ASP GLY LEU LYS ASN GLN LYS          
SEQRES  13 A  250  PHE PHE ASP GLU LEU ARG MET ASN TYR ILE LYS GLU LEU          
SEQRES  14 A  250  ASP ARG ILE ILE ALA CYS LYS ARG LYS ASN PRO THR SER          
SEQRES  15 A  250  CYS SER ARG ARG PHE TYR GLN LEU THR LYS LEU LEU ASP          
SEQRES  16 A  250  SER VAL GLN PRO ILE ALA ARG GLU LEU HIS GLN PHE THR          
SEQRES  17 A  250  PHE ASP LEU LEU ILE LYS SER HIS MET VAL SER VAL ASP          
SEQRES  18 A  250  PHE PRO GLU MET MET ALA GLU ILE ILE SER VAL GLN VAL          
SEQRES  19 A  250  PRO LYS ILE LEU SER GLY LYS VAL LYS PRO ILE TYR PHE          
SEQRES  20 A  250  HIS THR GLN                                                  
SEQRES   1 B   12  ALA ASN SER SER PHE ARG ASP TRP TYR THR SER SER              
HET    SO4  A1001       5                                                       
HET    198  A1002      29                                                       
HETNAM     SO4 SULFATE ION                                                      
HETNAM     198 R-BICALUTAMIDE                                                   
HETSYN     198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-                
HETSYN   2 198  FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE            
FORMUL   3  SO4    O4 S 2-                                                      
FORMUL   4  198    C18 H14 F4 N2 O4 S                                           
FORMUL   5  HOH   *111(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  ALA A  843  1                                  21    
HELIX    9   9 SER A  853  LYS A  883  1                                  31    
HELIX   10  10 PRO A  892  GLN A  902  1                                  11    
HELIX   11  11 GLN A  902  SER A  908  1                                   7    
HELIX   12  12 PHE B    7  SER B   13  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  6 SER A 696  PHE A 697  LYS A 777  ARG A 779                    
SITE     2 AC1  6 SER A 853  HOH A1131                                          
SITE     1 AC2 14 LEU A 704  ASN A 705  GLY A 708  GLN A 711                    
SITE     2 AC2 14 MET A 742  MET A 745  VAL A 746  MET A 749                    
SITE     3 AC2 14 ARG A 752  PHE A 764  LEU A 873  HIS A 874                    
SITE     4 AC2 14 THR A 877  HOH A1101                                          
CRYST1   55.861   66.674   70.291  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      0.017902  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014998  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014227        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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