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Database: PDB
Entry: 6ILQ
LinkDB: 6ILQ
Original site: 6ILQ 
HEADER    NUCLEAR PROTEIN                         19-OCT-18   6ILQ              
TITLE     CRYSTAL STRUCTURE OF PPARGAMMA WITH COMPOUND BR101549                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA;          
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: PPAR-GAMMA,NUCLEAR RECEPTOR SUBFAMILY 1 GROUP C MEMBER 3;   
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: NUCLEAR RECEPTOR COACTIVATOR 1;                            
COMPND   8 CHAIN: B;                                                            
COMPND   9 SYNONYM: NCOA-1,CLASS E BASIC HELIX-LOOP-HELIX PROTEIN 74,BHLHE74,   
COMPND  10 PROTEIN HIN-2,RIP160,RENAL CARCINOMA ANTIGEN NY-REN-52,STEROID       
COMPND  11 RECEPTOR COACTIVATOR 1,SRC-1;                                        
COMPND  12 EC: 2.3.1.48;                                                        
COMPND  13 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: PPARG, NR1C3;                                                  
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 SYNTHETIC: YES;                                                      
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
SOURCE  12 ORGANISM_TAXID: 9606                                                 
KEYWDS    PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR-G(PPAR-G), TRANSCRIPTION   
KEYWDS   2 FACTOR, LIGAND-BINDING DOMAIN, STEROID RECEPTOR COACTIVATOR-1,       
KEYWDS   3 NUCLEAR PROTEIN                                                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.HONG,T.H.JANG,J.CHIN,K.H.KIM,W.JUNG,S.H.KIM                         
REVDAT   1   11-SEP-19 6ILQ    0                                                
JRNL        AUTH   W.CHOUNG,H.J.JUNG,D.YANG,E.H.NAM,H.CHOI,B.R.LEE,M.PARK,      
JRNL        AUTH 2 S.M.JANG,J.S.LIM,W.S.KIM,K.H.KIM,J.CHIN,K.JUNG,G.LEE,E.HONG, 
JRNL        AUTH 3 T.H.JANG,J.MYUNG,S.H.KIM                                     
JRNL        TITL   IDENTIFICATION OF BR101549 AS A LEAD CANDIDATE OF NON-TZD    
JRNL        TITL 2 PPAR GAMMA AGONIST FOR THE TREATMENT OF TYPE 2 DIABETES:     
JRNL        TITL 3 PROOF-OF-CONCEPT EVALUATION AND SAR.                         
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  29   631 2019              
JRNL        REFN                   ESSN 1464-3405                               
JRNL        PMID   30594432                                                     
JRNL        DOI    10.1016/J.BMCL.2018.12.043                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.41 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.14_3260: ???)                              
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.41                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 25.44                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.380                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 10936                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.224                           
REMARK   3   R VALUE            (WORKING SET) : 0.216                           
REMARK   3   FREE R VALUE                     : 0.304                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.030                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 1097                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 25.4400 -  4.8057    0.87     1168   126  0.2285 0.3079        
REMARK   3     2  4.8057 -  3.8186    0.97     1237   139  0.1763 0.2483        
REMARK   3     3  3.8186 -  3.3371    1.00     1261   134  0.1986 0.2926        
REMARK   3     4  3.3371 -  3.0325    1.00     1269   143  0.2291 0.3329        
REMARK   3     5  3.0325 -  2.8154    1.00     1242   135  0.2505 0.3373        
REMARK   3     6  2.8154 -  2.6496    1.00     1242   146  0.2435 0.3438        
REMARK   3     7  2.6496 -  2.5171    1.00     1245   131  0.2438 0.3245        
REMARK   3     8  2.5171 -  2.4076    0.96     1175   143  0.2531 0.3396        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.340            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.350           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.008           2120                                  
REMARK   3   ANGLE     :  0.912           2863                                  
REMARK   3   CHIRALITY :  0.047            337                                  
REMARK   3   PLANARITY :  0.004            355                                  
REMARK   3   DIHEDRAL  :  5.966           1740                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ALL                                                    
REMARK   3    ORIGIN FOR THE GROUP (A): -21.5237  -9.5726  15.3419              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3612 T22:   0.3780                                     
REMARK   3      T33:   0.2472 T12:   0.0084                                     
REMARK   3      T13:   0.0054 T23:   0.0313                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8505 L22:   3.8432                                     
REMARK   3      L33:   2.8779 L12:   0.7414                                     
REMARK   3      L13:   0.8796 L23:   1.4744                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0296 S12:   0.1255 S13:  -0.1139                       
REMARK   3      S21:   0.0295 S22:   0.1744 S23:  -0.1145                       
REMARK   3      S31:   0.2051 S32:   0.2734 S33:  -0.1412                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6ILQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 30-OCT-18.                  
REMARK 100 THE DEPOSITION ID IS D_1300009401.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-MAY-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 277                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PAL/PLS                            
REMARK 200  BEAMLINE                       : 6B                                 
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97950                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10939                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.408                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 25.440                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.3                               
REMARK 200  DATA REDUNDANCY                : 6.400                              
REMARK 200  R MERGE                    (I) : 0.09336                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 30.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.41                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.49                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.38380                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 3KMG                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.63                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M MGCL2, 0.1 M TRIS 8.5 PH, 27       
REMARK 280  %W/V PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z                                         
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       61.42200            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       61.42200            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       26.82350            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       42.62850            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       26.82350            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       42.62850            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       61.42200            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       26.82350            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       42.62850            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       61.42200            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       26.82350            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       42.62850            
REMARK 290   SMTRY3   8  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: 1260 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 12440 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -13.0 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 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 657  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     PRO A   206                                                      
REMARK 465     ASP A   243                                                      
REMARK 465     LYS A   244                                                      
REMARK 465     GLY A   258                                                      
REMARK 465     GLU A   259                                                      
REMARK 465     ASP A   260                                                      
REMARK 465     LYS A   261                                                      
REMARK 465     ILE A   262                                                      
REMARK 465     LYS A   263                                                      
REMARK 465     PHE A   264                                                      
REMARK 465     LYS A   265                                                      
REMARK 465     HIS A   266                                                      
REMARK 465     ILE A   267                                                      
REMARK 465     THR A   268                                                      
REMARK 465     PRO A   269                                                      
REMARK 465     LEU A   270                                                      
REMARK 465     GLN A   271                                                      
REMARK 465     GLU A   272                                                      
REMARK 465     GLN A   273                                                      
REMARK 465     SER A   274                                                      
REMARK 465     LYS A   275                                                      
REMARK 465     GLU A   276                                                      
REMARK 465     ASP A   462                                                      
REMARK 465     MET A   463                                                      
REMARK 465     TYR A   477                                                      
REMARK 465     CYS B   676                                                      
REMARK 465     PRO B   677                                                      
REMARK 465     SER B   678                                                      
REMARK 465     SER B   679                                                      
REMARK 465     HIS B   680                                                      
REMARK 465     SER B   681                                                      
REMARK 465     GLU B   696                                                      
REMARK 465     GLY B   697                                                      
REMARK 465     SER B   698                                                      
REMARK 465     PRO B   699                                                      
REMARK 465     SER B   700                                                      
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     LYS A 224    CE   NZ                                             
REMARK 470     ASN A 253    CG   OD1  ND2                                       
REMARK 470     MET A 256    CG   SD   CE                                        
REMARK 470     ARG A 280    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU A 343    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 351    CG   CD   OE1  OE2                                  
REMARK 470     ARG A 357    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 358    CG   CD   CE   NZ                                   
REMARK 470     ASP A 362    CG   OD1  OD2                                       
REMARK 470     ASP A 396    OD1  OD2                                            
REMARK 470     ASP A 441    OD1  OD2                                            
REMARK 470     LYS A 457    CD   CE   NZ                                        
REMARK 470     THR A 461    CB   OG1  CG2                                       
REMARK 470     SER A 464    CB   OG                                             
REMARK 470     GLU A 471    CG   CD   OE1  OE2                                  
REMARK 470     GLU B 685    CG   CD   OE1  OE2                                  
REMARK 470     LYS B 688    CG   CD   CE   NZ                                   
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 208      -66.48     69.27                                   
REMARK 500    LEU A 393       50.71    -90.40                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 657        DISTANCE =  6.42 ANGSTROMS                       
REMARK 525    HOH A 658        DISTANCE =  6.45 ANGSTROMS                       
REMARK 525    HOH A 659        DISTANCE =  6.86 ANGSTROMS                       
REMARK 525    HOH A 660        DISTANCE =  7.07 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue AE0 A 501                 
DBREF  6ILQ A  206   477  UNP    P37231   PPARG_HUMAN    234    505             
DBREF  6ILQ B  676   700  UNP    Q15788   NCOA1_HUMAN    676    700             
SEQRES   1 A  272  PRO GLU SER ALA ASP LEU ARG ALA LEU ALA LYS HIS LEU          
SEQRES   2 A  272  TYR ASP SER TYR ILE LYS SER PHE PRO LEU THR LYS ALA          
SEQRES   3 A  272  LYS ALA ARG ALA ILE LEU THR GLY LYS THR THR ASP LYS          
SEQRES   4 A  272  SER PRO PHE VAL ILE TYR ASP MET ASN SER LEU MET MET          
SEQRES   5 A  272  GLY GLU ASP LYS ILE LYS PHE LYS HIS ILE THR PRO LEU          
SEQRES   6 A  272  GLN GLU GLN SER LYS GLU VAL ALA ILE ARG ILE PHE GLN          
SEQRES   7 A  272  GLY CYS GLN PHE ARG SER VAL GLU ALA VAL GLN GLU ILE          
SEQRES   8 A  272  THR GLU TYR ALA LYS SER ILE PRO GLY PHE VAL ASN LEU          
SEQRES   9 A  272  ASP LEU ASN ASP GLN VAL THR LEU LEU LYS TYR GLY VAL          
SEQRES  10 A  272  HIS GLU ILE ILE TYR THR MET LEU ALA SER LEU MET ASN          
SEQRES  11 A  272  LYS ASP GLY VAL LEU ILE SER GLU GLY GLN GLY PHE MET          
SEQRES  12 A  272  THR ARG GLU PHE LEU LYS SER LEU ARG LYS PRO PHE GLY          
SEQRES  13 A  272  ASP PHE MET GLU PRO LYS PHE GLU PHE ALA VAL LYS PHE          
SEQRES  14 A  272  ASN ALA LEU GLU LEU ASP ASP SER ASP LEU ALA ILE PHE          
SEQRES  15 A  272  ILE ALA VAL ILE ILE LEU SER GLY ASP ARG PRO GLY LEU          
SEQRES  16 A  272  LEU ASN VAL LYS PRO ILE GLU ASP ILE GLN ASP ASN LEU          
SEQRES  17 A  272  LEU GLN ALA LEU GLU LEU GLN LEU LYS LEU ASN HIS PRO          
SEQRES  18 A  272  GLU SER SER GLN LEU PHE ALA LYS LEU LEU GLN LYS MET          
SEQRES  19 A  272  THR ASP LEU ARG GLN ILE VAL THR GLU HIS VAL GLN LEU          
SEQRES  20 A  272  LEU GLN VAL ILE LYS LYS THR GLU THR ASP MET SER LEU          
SEQRES  21 A  272  HIS PRO LEU LEU GLN GLU ILE TYR LYS ASP LEU TYR              
SEQRES   1 B   25  CYS PRO SER SER HIS SER SER LEU THR GLU ARG HIS LYS          
SEQRES   2 B   25  ILE LEU HIS ARG LEU LEU GLN GLU GLY SER PRO SER              
HET    AE0  A 501      39                                                       
HETNAM     AE0 ETHYL [2-BUTYL-6-OXO-1-{[2'-(5-OXO-4,5-DIHYDRO-1,2,4-            
HETNAM   2 AE0  OXADIAZOL-3-YL)[1,1'-BIPHENYL]-4-YL]METHYL}-4-(PROPAN-          
HETNAM   3 AE0  2-YL)-1,6-DIHYDROPYRIMIDIN-5-YL]ACETATE                         
FORMUL   3  AE0    C30 H34 N4 O5                                                
FORMUL   4  HOH   *63(H2 O)                                                     
HELIX    1 AA1 SER A  208  PHE A  226  1                                  19    
HELIX    2 AA2 THR A  229  THR A  238  1                                  10    
HELIX    3 AA3 ASP A  251  MET A  257  1                                   7    
HELIX    4 AA4 ALA A  278  SER A  302  1                                  25    
HELIX    5 AA5 GLY A  305  LEU A  309  5                                   5    
HELIX    6 AA6 ASP A  310  LEU A  333  1                                  24    
HELIX    7 AA7 ARG A  350  SER A  355  1                                   6    
HELIX    8 AA8 PRO A  359  PHE A  363  5                                   5    
HELIX    9 AA9 MET A  364  ALA A  376  1                                  13    
HELIX   10 AB1 ASP A  380  LEU A  393  1                                  14    
HELIX   11 AB2 ASN A  402  HIS A  425  1                                  24    
HELIX   12 AB3 GLN A  430  GLU A  460  1                                  31    
HELIX   13 AB4 HIS A  466  LYS A  474  1                                   9    
HELIX   14 AB5 HIS B  687  GLN B  695  1                                   9    
SHEET    1 AA1 3 PHE A 247  ILE A 249  0                                        
SHEET    2 AA1 3 GLY A 346  THR A 349  1  O  PHE A 347   N  ILE A 249           
SHEET    3 AA1 3 GLY A 338  ILE A 341 -1  N  VAL A 339   O  MET A 348           
CISPEP   1 LYS A  358    PRO A  359          0         4.61                     
SITE     1 AC1 13 PHE A 226  CYS A 285  ARG A 288  SER A 289                    
SITE     2 AC1 13 ALA A 292  MET A 329  LEU A 333  VAL A 339                    
SITE     3 AC1 13 ILE A 341  SER A 342  GLU A 343  MET A 364                    
SITE     4 AC1 13 HIS A 449                                                     
CRYST1   53.647   85.257  122.844  90.00  90.00  90.00 C 2 2 21      8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.018640  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011729  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008140        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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