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Database: PDB
Entry: 6ICJ
LinkDB: 6ICJ
Original site: 6ICJ 
HEADER    STRUCTURAL PROTEIN                      06-SEP-18   6ICJ              
TITLE     CRYSTAL STRUCTURE OF PPARGAMMA WITH COMPOUND BR102375K                
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 STRUCTURAL PROTEIN                                                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.HONG,J.CHIN,T.H.JANG,K.H.KIM,W.JUNG,S.H.KIM                         
REVDAT   1   11-SEP-19 6ICJ    0                                                
JRNL        AUTH   E.HONG,S.H.KIM,J.CHIN                                        
JRNL        TITL   CRYSTAL STRUCTURE OF PPARGAMMA WITH COMPOUND BR102375K       
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.48 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.13_2998: ???)                              
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) : 2.48                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 28.03                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 10640                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.235                           
REMARK   3   R VALUE            (WORKING SET) : 0.230                           
REMARK   3   FREE R VALUE                     : 0.282                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.990                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1063                            
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 28.0273 -  4.9588    0.95     1233   136  0.2275 0.2778        
REMARK   3     2  4.9588 -  3.9394    0.99     1209   135  0.1912 0.2353        
REMARK   3     3  3.9394 -  3.4425    1.00     1222   135  0.2300 0.2801        
REMARK   3     4  3.4425 -  3.1282    1.00     1201   133  0.2617 0.2831        
REMARK   3     5  3.1282 -  2.9042    1.00     1200   133  0.2615 0.3632        
REMARK   3     6  2.9042 -  2.7331    1.00     1188   132  0.2484 0.3340        
REMARK   3     7  2.7331 -  2.5964    1.00     1202   134  0.2702 0.3436        
REMARK   3     8  2.5964 -  2.4834    0.95     1122   125  0.2970 0.3706        
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)     : 0.380            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 31.680           
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           2133                                  
REMARK   3   ANGLE     :  0.967           2883                                  
REMARK   3   CHIRALITY :  0.049            336                                  
REMARK   3   PLANARITY :  0.006            358                                  
REMARK   3   DIHEDRAL  :  9.126           1277                                  
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): -22.7545 -10.7597  15.0172              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5277 T22:   0.4913                                     
REMARK   3      T33:   0.3898 T12:   0.0115                                     
REMARK   3      T13:   0.0143 T23:   0.0170                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5193 L22:   3.9335                                     
REMARK   3      L33:   5.1493 L12:   0.5090                                     
REMARK   3      L13:   0.6698 L23:   1.1774                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0593 S12:   0.1045 S13:  -0.0525                       
REMARK   3      S21:  -0.2251 S22:   0.2463 S23:  -0.0945                       
REMARK   3      S31:  -0.3267 S32:   0.3850 S33:  -0.1856                       
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 6ICJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 11-SEP-18.                  
REMARK 100 THE DEPOSITION ID IS D_1300008993.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-SEP-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                       : 5C (4A)                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97960                            
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   : 10650                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.483                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 28.030                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY                : 7.800                              
REMARK 200  R MERGE                    (I) : 0.06788                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 28.8700                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.48                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.57                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.38190                            
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   (%): 45.85                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.27                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M NH4 ACETATE, 0.1 M HEPES 7.5 PH,   
REMARK 280  25 %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       60.61200            
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       60.61200            
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       28.02550            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       43.51500            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       28.02550            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       43.51500            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       60.61200            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       28.02550            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       43.51500            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       60.61200            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       28.02550            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       43.51500            
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: 1490 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 12500 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -11.0 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 621  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     THR A   242                                                      
REMARK 465     ASP A   243                                                      
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     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     SER B   682                                                      
REMARK 465     LEU B   683                                                      
REMARK 465     THR B   684                                                      
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     GLU A 207    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 224    CG   CD   CE   NZ                                   
REMARK 470     LYS A 240    CD   CE   NZ                                        
REMARK 470     LYS A 244    CG   CD   CE   NZ                                   
REMARK 470     GLU A 259    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 275    CG   CD   CE   NZ                                   
REMARK 470     GLU A 276    CG   CD   OE1  OE2                                  
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     LYS A 358    CG   CD   CE   NZ                                   
REMARK 470     GLU A 369    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 378    OE1  OE2                                            
REMARK 470     LYS A 404    CG   CD   CE   NZ                                   
REMARK 470     GLU A 427    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 457    CD   CE   NZ                                        
REMARK 470     LYS A 458    CE   NZ                                             
REMARK 470     THR A 461    CB   OG1  CG2                                       
REMARK 470     ASP A 462    CG   OD1  OD2                                       
REMARK 470     MET A 463    CE                                                  
REMARK 470     SER A 464    CB   OG                                             
REMARK 470     GLN A 470    OE1  NE2                                            
REMARK 470     ARG B 686    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG B 692    CG   CD   NE   CZ   NH1  NH2                        
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A 245      146.28    174.01                                   
REMARK 500    LYS A 358     -135.26     60.38                                   
REMARK 500    THR A 459      -64.00   -130.21                                   
REMARK 500    ASP A 475       19.19     58.83                                   
REMARK 500    LEU B 693       -9.64    -58.91                                   
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 GOL A 502                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue A0L A 503                 
DBREF  6ICJ A  206   477  UNP    P37231   PPARG_HUMAN    234    505             
DBREF  6ICJ 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    GOL  A 501       6                                                       
HET    GOL  A 502       6                                                       
HET    A0L  A 503      41                                                       
HETNAM     GOL GLYCEROL                                                         
HETNAM     A0L 2-BUTYL-5-[(3-TERT-BUTYL-1,2,4-OXADIAZOL-5-YL)METHYL]-           
HETNAM   2 A0L  6-METHYL-3-{[2'-(5-OXO-4,5-DIHYDRO-1,2,4-OXADIAZOL-3-           
HETNAM   3 A0L  YL)[1,1'-BIPHENYL]-4-YL]METHYL}PYRIMIDIN-4(3H)-ONE              
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   3  GOL    2(C3 H8 O3)                                                  
FORMUL   5  A0L    C31 H34 N6 O4                                                
FORMUL   6  HOH   *25(H2 O)                                                     
HELIX    1 AA1 GLU A  207  LYS A  224  1                                  18    
HELIX    2 AA2 THR A  229  THR A  238  1                                  10    
HELIX    3 AA3 ASP A  251  GLU A  259  1                                   9    
HELIX    4 AA4 GLU A  276  GLY A  284  1                                   9    
HELIX    5 AA5 GLY A  284  LYS A  301  1                                  18    
HELIX    6 AA6 GLY A  305  LEU A  309  5                                   5    
HELIX    7 AA7 ASP A  310  LEU A  333  1                                  24    
HELIX    8 AA8 ARG A  350  SER A  355  1                                   6    
HELIX    9 AA9 PRO A  359  ASP A  362  5                                   4    
HELIX   10 AB1 PHE A  363  ALA A  376  1                                  14    
HELIX   11 AB2 ASP A  380  LEU A  393  1                                  14    
HELIX   12 AB3 VAL A  403  HIS A  425  1                                  23    
HELIX   13 AB4 GLN A  430  LYS A  458  1                                  29    
HELIX   14 AB5 HIS A  466  LYS A  474  1                                   9    
HELIX   15 AB6 HIS B  687  GLN B  695  1                                   9    
SHEET    1 AA1 4 PHE A 247  ILE A 249  0                                        
SHEET    2 AA1 4 GLY A 346  THR A 349  1  O  PHE A 347   N  ILE A 249           
SHEET    3 AA1 4 GLY A 338  ILE A 341 -1  N  ILE A 341   O  GLY A 346           
SHEET    4 AA1 4 MET A 334  ASN A 335 -1  N  ASN A 335   O  GLY A 338           
SITE     1 AC1  4 TYR A 320  THR A 447  LEU A 476  HOH A 603                    
SITE     1 AC2 14 ILE A 281  PHE A 282  CYS A 285  ARG A 288                    
SITE     2 AC2 14 SER A 289  ALA A 292  MET A 329  LEU A 330                    
SITE     3 AC2 14 ILE A 341  PHE A 363  MET A 364  HIS A 449                    
SITE     4 AC2 14 LEU A 465  TYR A 473                                          
CRYST1   56.051   87.030  121.224  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      0.017841  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011490  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008249        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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