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Database: PDB
Entry: 3G0W
LinkDB: 3G0W
Original site: 3G0W 
HEADER    HORMONE                                 29-JAN-09   3G0W              
TITLE     CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND                 
TITLE    2 BINDING DOMAIN COMPLEX WITH AN N-ARYL-OXAZOLIDIN 2-IMINE             
TITLE    3 INHIBITOR                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ANDROGEN RECEPTOR;                                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: LIGAND-BINDING DOMAIN;                                     
COMPND   5 SYNONYM: DIHYDROTESTOSTERONE RECEPTOR, NUCLEAR RECEPTOR              
COMPND   6 SUBFAMILY 3 GROUP C MEMBER 4;                                        
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: RAT;                                                
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 GENE: AR, NR3C4;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21-DE3;                                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28B                                    
KEYWDS    ANDROGEN RECEPTOR, STEROID RECEPTOR, NUCLEAR RECEPTOR,                
KEYWDS   2 TRANSCRIPTION REGULATION, LIGAND-BINDING DOMAIN, DISEASE             
KEYWDS   3 MUTATION, DNA-BINDING, LIPID-BINDING, METAL-BINDING,                 
KEYWDS   4 NUCLEUS, PHOSPHOPROTEIN, RECEPTOR, STEROID-BINDING,                  
KEYWDS   5 TRANSCRIPTION, UBL CONJUGATION, ZINC, ZINC-FINGER,                   
KEYWDS   6 HORMONE/GROWTH FACTOR COMPLEX                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.S.SACK                                                              
REVDAT   2   26-MAY-09 3G0W    1       JRNL                                     
REVDAT   1   28-APR-09 3G0W    0                                                
JRNL        AUTH   A.A.NIRSCHL,Y.ZOU,S.R.KRYSTEK,J.C.SUTTON,                    
JRNL        AUTH 2 L.M.SIMPKINS,J.A.LUPISELLA,J.E.KUHNS,R.SEETHALA,             
JRNL        AUTH 3 R.GOLLA,P.G.SLEPH,B.C.BEEHLER,G.J.GROVER,D.EGAN,             
JRNL        AUTH 4 A.FURA,V.P.VYAS,Y.X.LI,J.S.SACK,K.F.KISH,Y.AN,               
JRNL        AUTH 5 J.A.BRYSON,J.Z.GOUGOUTAS,J.DIMARCO,R.ZAHLER,                 
JRNL        AUTH 6 J.OSTROWSKI,L.G.HAMANN                                       
JRNL        TITL   N-ARYL-OXAZOLIDIN-2-IMINE MUSCLE SELECTIVE                   
JRNL        TITL 2 ANDROGEN RECEPTOR MODULATORS ENHANCE POTENCY                 
JRNL        TITL 3 THROUGH PHARMACOPHORE REORIENTATION.                         
JRNL        REF    J.MED.CHEM.                   V.  52  2794 2009              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   19351168                                                     
JRNL        DOI    10.1021/JM801583J                                            
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT 2.5.1                                     
REMARK   3   AUTHORS     : BLANC,ROVERSI,VONRHEIN,BRICOGNE,TRONRUD,             
REMARK   3               : TEN EYCK,MATTHEWS                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 47.84                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 18689                          
REMARK   3                                                                      
REMARK   3  USING DATA ABOVE SIGMA CUTOFF.                                      
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.201                           
REMARK   3   R VALUE            (WORKING SET) : 0.200                           
REMARK   3   FREE R VALUE                     : 0.238                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.580                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 669                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 9                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.95                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.07                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 98.34                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2888                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2953                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2779                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2937                   
REMARK   3   BIN FREE R VALUE                        : 0.3411                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 3.77                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 109                      
REMARK   3   ESTIMATED ERROR OF FREE R VALUE         : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2034                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 24                                      
REMARK   3   SOLVENT ATOMS            : 171                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 30.60                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.51                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -7.63131                                             
REMARK   3    B22 (A**2) : 8.55389                                              
REMARK   3    B33 (A**2) : -0.92257                                             
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) : NULL                            
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : NULL                          
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : NULL                          
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        RMS   WEIGHT   COUNT        
REMARK   3   BOND LENGTHS                 (A) : 0.005  ; 2.000 ; 2111           
REMARK   3   BOND ANGLES            (DEGREES) : 0.806  ; 2.000 ; 2845           
REMARK   3   TORSION ANGLES         (DEGREES) : 20.971 ; 0.000 ; 423            
REMARK   3   PSEUDOROTATION ANGLES  (DEGREES) : NULL   ; NULL  ; NULL           
REMARK   3   TRIGONAL CARBON PLANES       (A) : 0.005  ; 2.000 ; 48             
REMARK   3   GENERAL PLANES               (A) : 0.010  ; 5.000 ; 300            
REMARK   3   ISOTROPIC THERMAL FACTORS (A**2) : 1.179  ; 20.000; 2111           
REMARK   3   NON-BONDED CONTACTS          (A) : 0.032  ; 5.000 ; 30             
REMARK   3                                                                      
REMARK   3  INCORRECT CHIRAL-CENTERS (COUNT) : NULL                             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3G0W COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-FEB-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB051282.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-DEC-03                          
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               : APS                                
REMARK 200  BEAMLINE                       : 32-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MICROMAX CONFOCAL                  
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR                                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 18851                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY                : 7.300                              
REMARK 200  R MERGE                    (I) : 0.08500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 20.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.02                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.45200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.600                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MR                           
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.83                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.08                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.88M NA TARTRATE, 0.1M NA HEPES,        
REMARK 280  PH 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       27.43100            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       34.87500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       32.86950            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       34.87500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       27.43100            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       32.86950            
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 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 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     GLY A   660                                                      
REMARK 465     SER A   661                                                      
REMARK 465     HIS A   662                                                      
REMARK 465     MET A   663                                                      
REMARK 465     ILE A   664                                                      
REMARK 465     GLU A   665                                                      
REMARK 465     GLY A   666                                                      
REMARK 465     TYR A   667                                                      
REMARK 465     GLU A   668                                                      
REMARK 465     CYS A   669                                                      
REMARK 465     GLN A   919                                                      
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     MET A 886    CG   SD   CE                                        
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    PRO A 849   C   -  N   -  CD  ANGL. DEV. = -28.5 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    ASN A 692       33.61    -89.33                                   
REMARK 500    PHE A 813       41.14   -101.87                                   
REMARK 500    ARG A 846       69.29   -101.57                                   
REMARK 500    LYS A 847     -118.84     11.81                                   
REMARK 500    PRO A 849      -64.22      5.15                                   
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 LGB A 1                   
DBREF  3G0W A  664   919  UNP    P15207   ANDR_RAT       647    902             
SEQADV 3G0W GLY A  660  UNP  P15207              EXPRESSION TAG                 
SEQADV 3G0W SER A  661  UNP  P15207              EXPRESSION TAG                 
SEQADV 3G0W HIS A  662  UNP  P15207              EXPRESSION TAG                 
SEQADV 3G0W MET A  663  UNP  P15207              EXPRESSION TAG                 
SEQRES   1 A  260  GLY SER HIS MET ILE GLU GLY TYR GLU CYS GLN PRO ILE          
SEQRES   2 A  260  PHE LEU ASN VAL LEU GLU ALA ILE GLU PRO GLY VAL VAL          
SEQRES   3 A  260  CYS ALA GLY HIS ASP ASN ASN GLN PRO ASP SER PHE ALA          
SEQRES   4 A  260  ALA LEU LEU SER SER LEU ASN GLU LEU GLY GLU ARG GLN          
SEQRES   5 A  260  LEU VAL HIS VAL VAL LYS TRP ALA LYS ALA LEU PRO GLY          
SEQRES   6 A  260  PHE ARG ASN LEU HIS VAL ASP ASP GLN MET ALA VAL ILE          
SEQRES   7 A  260  GLN TYR SER TRP MET GLY LEU MET VAL PHE ALA MET GLY          
SEQRES   8 A  260  TRP ARG SER PHE THR ASN VAL ASN SER ARG MET LEU TYR          
SEQRES   9 A  260  PHE ALA PRO ASP LEU VAL PHE ASN GLU TYR ARG MET HIS          
SEQRES  10 A  260  LYS SER ARG MET TYR SER GLN CYS VAL ARG MET ARG HIS          
SEQRES  11 A  260  LEU SER GLN GLU PHE GLY TRP LEU GLN ILE THR PRO GLN          
SEQRES  12 A  260  GLU PHE LEU CYS MET LYS ALA LEU LEU LEU PHE SER ILE          
SEQRES  13 A  260  ILE PRO VAL ASP GLY LEU LYS ASN GLN LYS PHE PHE ASP          
SEQRES  14 A  260  GLU LEU ARG MET ASN TYR ILE LYS GLU LEU ASP ARG ILE          
SEQRES  15 A  260  ILE ALA CYS LYS ARG LYS ASN PRO THR SER CYS SER ARG          
SEQRES  16 A  260  ARG PHE TYR GLN LEU THR LYS LEU LEU ASP SER VAL GLN          
SEQRES  17 A  260  PRO ILE ALA ARG GLU LEU HIS GLN PHE THR PHE ASP LEU          
SEQRES  18 A  260  LEU ILE LYS SER HIS MET VAL SER VAL ASP PHE PRO GLU          
SEQRES  19 A  260  MET MET ALA GLU ILE ILE SER VAL GLN VAL PRO LYS ILE          
SEQRES  20 A  260  LEU SER GLY LYS VAL LYS PRO ILE TYR PHE HIS THR GLN          
HET    LGB  A   1      24                                                       
HETNAM     LGB 2-CHLORO-4-{[(1R,3Z,7S,7AS)-7-HYDROXY-1-                         
HETNAM   2 LGB  (TRIFLUOROMETHYL)TETRAHYDRO-1H-PYRROLO[1,2-C][1,                
HETNAM   3 LGB  3]OXAZOL-3-YLIDENE]AMINO}-3-METHYLBENZONITRILE                  
HETSYN     LGB 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-                   
HETSYN   2 LGB  KL]ACRIDIN-13-IUM                                               
FORMUL   2  LGB    C15 H13 CL F3 N3 O2                                          
FORMUL   3  HOH   *171(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  CYS A  844  1                                  22    
HELIX    9   9 PRO A  849  SER A  884  1                                  36    
HELIX   10  10 HIS A  885  VAL A  887  5                                   3    
HELIX   11  11 PRO A  892  GLN A  902  1                                  11    
HELIX   12  12 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           
CISPEP   1 GLN A  670    PRO A  671          0        -3.69                     
SITE     1 AC1 18 LEU A 701  LEU A 704  ASN A 705  LEU A 707                    
SITE     2 AC1 18 GLY A 708  GLN A 711  TRP A 741  MET A 742                    
SITE     3 AC1 18 MET A 745  MET A 749  ARG A 752  PHE A 764                    
SITE     4 AC1 18 MET A 780  PHE A 876  THR A 877  PHE A 891                    
SITE     5 AC1 18 MET A 895  ILE A 899                                          
CRYST1   54.862   65.739   69.750  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      0.018228  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.015212  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014337        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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