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Database: PDB
Entry: 5K13
LinkDB: 5K13
Original site: 5K13 
HEADER    TRANSCRIPTION                           17-MAY-16   5K13              
TITLE     CRYSTAL STRUCTURE OF THE RAR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX   
TITLE    2 WITH AN ANTAGONIST                                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: RETINOIC ACID RECEPTOR ALPHA;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 176-421;                                      
COMPND   5 SYNONYM: RAR-ALPHA,NUCLEAR RECEPTOR SUBFAMILY 1 GROUP B MEMBER 1;    
COMPND   6 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: RARA, NR1B1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    NHR LIGAND-BINDING DOMAIN, ANTAGONIST, TRANSCRIPTION                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.WANG,S.L.STOUT                                                      
REVDAT   1   22-JUN-16 5K13    0                                                
JRNL        AUTH   N.E.HUGHES,T.J.BLEISCH,S.A.JONES,T.I.RICHARDSON,R.A.DOTI,    
JRNL        AUTH 2 Y.WANG,S.L.STOUT,G.L.DURST,M.G.CHAMBERS,J.L.OSKINS,C.LIN,    
JRNL        AUTH 3 L.A.ADAMS,T.J.PAGE,R.J.BARR,R.W.ZINK,H.OSBORNE,              
JRNL        AUTH 4 C.MONTROSE-RAFIZADEH,B.H.NORMAN                              
JRNL        TITL   IDENTIFICATION OF POTENT AND SELECTIVE RETINOIC ACID         
JRNL        TITL 2 RECEPTOR GAMMA (RAR GAMMA ) ANTAGONISTS FOR THE TREATMENT OF 
JRNL        TITL 3 OSTEOARTHRITIS PAIN USING STRUCTURE BASED DRUG DESIGN.       
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  26  3274 2016              
JRNL        REFN                   ESSN 1464-3405                               
JRNL        PMID   27261179                                                     
JRNL        DOI    10.1016/J.BMCL.2016.05.056                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.85 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT                                           
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SMART,VONRHEIN,WOMACK,              
REMARK   3               : MATTHEWS,TEN EYCK,TRONRUD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.85                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 23.93                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 21510                          
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)  : 0.196                          
REMARK   3   R VALUE            (WORKING SET)  : 0.195                          
REMARK   3   FREE R VALUE                      : 0.222                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.140                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1106                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 11                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.85                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.94                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 94.40                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2771                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.3383                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2643                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.3364                   
REMARK   3   BIN FREE R VALUE                        : 0.3772                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.62                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 128                      
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            : 1824                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 153                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 19.30                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.85                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.18600                                              
REMARK   3    B22 (A**2) : -2.18350                                             
REMARK   3    B33 (A**2) : 0.99750                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 1.09870                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.248               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.145               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.128               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.141               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.127               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.938                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.916                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1917   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2612   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 692    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 47     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 288    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1917   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 267    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 2403   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.00                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.54                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 15.32                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5K13 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-MAY-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000221554.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 06-FEB-08                          
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                       : 31-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97983                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA 3.2.5                        
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 26830                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.715                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 23.932                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.6                               
REMARK 200  DATA REDUNDANCY                : 5.000                              
REMARK 200  R MERGE                    (I) : 0.08500                            
REMARK 200  R SYM                      (I) : 0.08500                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.72                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.81                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 91.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.43600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 1DKF                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 48.10                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.37                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 10-20% PEG 3350, 0.2M DI-AMMONIUM        
REMARK 280  CITRATE, VAPOR DIFFUSION, TEMPERATURE 298K                          
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       44.24800            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       31.27050            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       44.24800            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       31.27050            
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 713  LIES ON A SPECIAL POSITION.                          
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     ASN A   416                                                      
REMARK 465     SER A   417                                                      
REMARK 465     GLU A   418                                                      
REMARK 465     GLY A   419                                                      
REMARK 465     LEU A   420                                                      
REMARK 465     ASP A   421                                                      
REMARK 465     THR A   422                                                      
REMARK 465     LEU A   423                                                      
REMARK 465     SER A   424                                                      
REMARK 465     GLY A   425                                                      
REMARK 465     GLN A   426                                                      
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 A 367    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     SER A 369    OG                                                  
REMARK 470     ARG A 370    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     HIS A 372    CG   ND1  CD2  CE1  NE2                             
REMARK 470     GLN A 411    CG   CD   OE1  NE2                                  
REMARK 470     GLU A 412    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 415    CG   CD   OE1  OE2                                  
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    SER A 213       43.24     34.26                                   
REMARK 500    LEU A 220      117.09   -164.82                                   
REMARK 500    ARG A 276       43.69   -106.01                                   
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 6Q7 A 501                 
DBREF  5K13 A  181   426  UNP    P10276   RARA_HUMAN     176    421             
SEQRES   1 A  246  THR PRO GLU VAL GLY GLU LEU ILE GLU LYS VAL ARG LYS          
SEQRES   2 A  246  ALA HIS GLN GLU THR PHE PRO ALA LEU CYS GLN LEU GLY          
SEQRES   3 A  246  LYS TYR THR THR ASN ASN SER SER GLU GLN ARG VAL SER          
SEQRES   4 A  246  LEU ASP ILE ASP LEU TRP ASP LYS PHE SER GLU LEU SER          
SEQRES   5 A  246  THR LYS CYS ILE ILE LYS THR VAL GLU PHE ALA LYS GLN          
SEQRES   6 A  246  LEU PRO GLY PHE THR THR LEU THR ILE ALA ASP GLN ILE          
SEQRES   7 A  246  THR LEU LEU LYS ALA ALA CYS LEU ASP ILE LEU ILE LEU          
SEQRES   8 A  246  ARG ILE CYS THR ARG TYR THR PRO GLU GLN ASP THR MET          
SEQRES   9 A  246  THR PHE SER ASP GLY LEU THR LEU ASN ARG THR GLN MET          
SEQRES  10 A  246  HIS ASN ALA GLY PHE GLY PRO LEU THR ASP LEU VAL PHE          
SEQRES  11 A  246  ALA PHE ALA ASN GLN LEU LEU PRO LEU GLU MET ASP ASP          
SEQRES  12 A  246  ALA GLU THR GLY LEU LEU SER ALA ILE CYS LEU ILE CYS          
SEQRES  13 A  246  GLY ASP ARG GLN ASP LEU GLU GLN PRO ASP ARG VAL ASP          
SEQRES  14 A  246  MET LEU GLN GLU PRO LEU LEU GLU ALA LEU LYS VAL TYR          
SEQRES  15 A  246  VAL ARG LYS ARG ARG PRO SER ARG PRO HIS MET PHE PRO          
SEQRES  16 A  246  LYS MET LEU MET LYS ILE THR ASP LEU ARG SER ILE SER          
SEQRES  17 A  246  ALA LYS GLY ALA GLU ARG VAL ILE THR LEU LYS MET GLU          
SEQRES  18 A  246  ILE PRO GLY SER MET PRO PRO LEU ILE GLN GLU MET LEU          
SEQRES  19 A  246  GLU ASN SER GLU GLY LEU ASP THR LEU SER GLY GLN              
HET    6Q7  A 501      34                                                       
HETNAM     6Q7 4-{5-(3-TERT-BUTYLPHENYL)-1-[4-(METHYLSULFONYL)PHENYL]-          
HETNAM   2 6Q7  1H-PYRAZOL-3-YL}BENZOIC ACID                                    
FORMUL   2  6Q7    C27 H26 N2 O4 S                                              
FORMUL   3  HOH   *153(H2 O)                                                    
HELIX    1 AA1 THR A  181  GLU A  197  1                                  17    
HELIX    2 AA2 ALA A  201  LEU A  205  5                                   5    
HELIX    3 AA3 ASP A  221  LEU A  246  1                                  26    
HELIX    4 AA4 GLY A  248  LEU A  252  5                                   5    
HELIX    5 AA5 THR A  253  THR A  275  1                                  23    
HELIX    6 AA6 ARG A  294  GLY A  301  1                                   8    
HELIX    7 AA7 PHE A  302  PRO A  304  5                                   3    
HELIX    8 AA8 LEU A  305  LEU A  317  1                                  13    
HELIX    9 AA9 PRO A  318  GLU A  320  5                                   3    
HELIX   10 AB1 ASP A  322  ILE A  335  1                                  14    
HELIX   11 AB2 GLN A  344  ARG A  367  1                                  24    
HELIX   12 AB3 HIS A  372  ILE A  402  1                                  31    
HELIX   13 AB4 PRO A  403  MET A  406  5                                   4    
HELIX   14 AB5 LEU A  409  GLU A  415  1                                   7    
SHEET    1 AA1 3 TYR A 277  THR A 278  0                                        
SHEET    2 AA1 3 THR A 283  THR A 285 -1  O  THR A 283   N  THR A 278           
SHEET    3 AA1 3 THR A 291  ASN A 293 -1  O  LEU A 292   N  MET A 284           
SITE     1 AC1 17 TRP A 225  PHE A 228  SER A 232  LEU A 266                    
SITE     2 AC1 17 LEU A 269  ILE A 270  ARG A 276  PHE A 286                    
SITE     3 AC1 17 SER A 287  GLY A 301  ARG A 394  VAL A 395                    
SITE     4 AC1 17 MET A 406  PRO A 407  HOH A 601  HOH A 605                    
SITE     5 AC1 17 HOH A 629                                                     
CRYST1   88.496   62.541   49.347  90.00 106.05  90.00 C 1 2 1       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      0.011300  0.000000  0.003251        0.00000                         
SCALE2      0.000000  0.015990  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.021087        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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