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Database: PDB
Entry: 2A66
LinkDB: 2A66
Original site: 2A66 
HEADER    TRANSCRIPTION/DNA                       01-JUL-05   2A66              
TITLE     HUMAN LIVER RECEPTOR HOMOLOGUE DNA-BINDING DOMAIN (HLRH-1 DBD) IN     
TITLE    2 COMPLEX WITH DSDNA FROM THE HCYP7A1 PROMOTER                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 5'-D(*GP*TP*TP*CP*AP*AP*GP*GP*CP*CP*AP*G)-3';              
COMPND   3 CHAIN: B;                                                            
COMPND   4 MOL_ID: 2;                                                           
COMPND   5 MOLECULE: 5'-D(*CP*TP*GP*GP*CP*CP*TP*TP*GP*AP*AP*C)-3';              
COMPND   6 CHAIN: C;                                                            
COMPND   7 MOL_ID: 3;                                                           
COMPND   8 MOLECULE: ORPHAN NUCLEAR RECEPTOR NR5A2;                             
COMPND   9 CHAIN: A;                                                            
COMPND  10 FRAGMENT: RESIDUES 79-187, NR C4-TYPE;                               
COMPND  11 SYNONYM: ALPHA-1-FETOPROTEIN TRANSCRIPTION FACTOR, HEPATOCYTIC       
COMPND  12 TRANSCRIPTION FACTOR, B1-BINDING FACTOR, HB1F, CYP7A1 PROMOTER       
COMPND  13 BINDING FACTOR;                                                      
COMPND  14 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 OTHER_DETAILS: SYNTHESIZED OLIGONUCLEOTIDE BASED ON CYP7A1 GENE      
SOURCE   6 PROMOTER;                                                            
SOURCE   7 MOL_ID: 2;                                                           
SOURCE   8 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   9 ORGANISM_COMMON: HUMAN;                                              
SOURCE  10 ORGANISM_TAXID: 9606;                                                
SOURCE  11 OTHER_DETAILS: SYNTHESIZED OLIGONUCLEOTIDE BASED ON CYP7A1 GENE      
SOURCE  12 PROMOTER;                                                            
SOURCE  13 MOL_ID: 3;                                                           
SOURCE  14 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  15 ORGANISM_COMMON: HUMAN;                                              
SOURCE  16 ORGANISM_TAXID: 9606;                                                
SOURCE  17 GENE: NR5A2, B1F, CPF, FTF;                                          
SOURCE  18 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  19 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  20 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) PLYSS;                           
SOURCE  21 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  22 EXPRESSION_SYSTEM_PLASMID: PMALCH10T                                 
KEYWDS    NUCLEAR RECEPTOR, PROTEIN-DNA COMPLEX, ZINC FINGER, DNA-BINDING       
KEYWDS   2 DOMAIN, TRANSCRIPTION FACTOR, FTZ-F1, C-TERMINAL EXTENSION,          
KEYWDS   3 TRANSCRIPTION-DNA COMPLEX                                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    I.H.SOLOMON,J.M.HAGER,R.SAFI,D.P.MCDONNELL,M.R.REDINBO,E.A.ORTLUND    
REVDAT   4   11-OCT-17 2A66    1       REMARK                                   
REVDAT   3   24-FEB-09 2A66    1       VERSN                                    
REVDAT   2   20-DEC-05 2A66    1       JRNL                                     
REVDAT   1   06-DEC-05 2A66    0                                                
JRNL        AUTH   I.H.SOLOMON,J.M.HAGER,R.SAFI,D.P.MCDONNELL,M.R.REDINBO,      
JRNL        AUTH 2 E.A.ORTLUND                                                  
JRNL        TITL   CRYSTAL STRUCTURE OF THE HUMAN LRH-1 DBD-DNA COMPLEX REVEALS 
JRNL        TITL 2 FTZ-F1 DOMAIN POSITIONING IS REQUIRED FOR RECEPTOR ACTIVITY. 
JRNL        REF    J.MOL.BIOL.                   V. 354  1091 2005              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   16289203                                                     
JRNL        DOI    10.1016/J.JMB.2005.10.009                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 22.24                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 275996.630                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 96.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 8437                           
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 SET) : 0.196                           
REMARK   3   FREE R VALUE                     : 0.226                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.700                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 648                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.009                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 12                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.20                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.26                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 92.30                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 577                          
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2240                       
REMARK   3   BIN FREE R VALUE                    : 0.2090                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 7.60                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 98                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.023                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 750                                     
REMARK   3   NUCLEIC ACID ATOMS       : 486                                     
REMARK   3   HETEROGEN ATOMS          : 6                                       
REMARK   3   SOLVENT ATOMS            : 86                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 23.10                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.85                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.66800                                             
REMARK   3    B22 (A**2) : -0.66800                                             
REMARK   3    B33 (A**2) : 1.33700                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.25                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.18                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.30                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.22                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.000                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 19.30                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.110                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.400 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.250 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.030 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.030 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.36                                                 
REMARK   3   BSOL        : 56.06                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : CNS_TOPPAR:PROTEIN_REP.PARAM                   
REMARK   3  PARAMETER FILE  2  : CNS_TOPPAR:DNA-RNA_REP.PARAM                   
REMARK   3  PARAMETER FILE  3  : CNS_TOPPAR:WATER_REP.PARAM                     
REMARK   3  PARAMETER FILE  4  : CNS_TOPPAR:ION.PARAM                           
REMARK   3  PARAMETER FILE  5  : ACT.PAR                                        
REMARK   3  PARAMETER FILE  6  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : CNS_TOPPAR:PROTEIN.TOP                         
REMARK   3  TOPOLOGY FILE  2   : CNS_TOPPAR:DNA-RNA.TOP                         
REMARK   3  TOPOLOGY FILE  3   : CNS_TOPPAR:WATER.TOP                           
REMARK   3  TOPOLOGY FILE  4   : CNS_TOPPAR:ION.TOP                             
REMARK   3  TOPOLOGY FILE  5   : ACT.TOP                                        
REMARK   3  TOPOLOGY FILE  6   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2A66 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JUL-05.                  
REMARK 100 THE DEPOSITION ID IS D_1000033536.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 22-MAR-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 6.00                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 23-ID-D                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000                              
REMARK 200  MONOCHROMATOR                  : DCM                                
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO, HKL-2000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK, HKL-2000                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 8687                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 5.500                              
REMARK 200  R MERGE                    (I) : 0.07000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 27.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.28                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.44100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.200                              
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: PDB ENTRY: 1CIT                                      
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 62.78                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.30                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: MAGNESIUM ACETATE, AMMONIUM ACETATE,     
REMARK 280  SODIUM CACODYLATE, PEG 8000, GLYCEROL, SODIUM AZIDE, HEXAAMINE      
REMARK 280  COBALT (III) TRICHLORIDE, PH 6.0, HANGING DROP, TEMPERATURE 295K,   
REMARK 280  PH 6.00                                                             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43                             
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   -Y,X,Z+3/4                                              
REMARK 290       4555   Y,-X,Z+1/4                                              
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       52.42500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       78.63750            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       26.21250            
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: TRIMERIC                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, C, A                               
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    75                                                      
REMARK 465     GLU A    76                                                      
REMARK 465     PHE A    77                                                      
REMARK 465     GLY A    78                                                      
REMARK 465     ASP A    79                                                      
REMARK 465     GLU A    80                                                      
REMARK 465     ASP A    81                                                      
REMARK 465     LEU A    82                                                      
REMARK 465     GLU A    83                                                      
REMARK 465     LYS A   179                                                      
REMARK 465     GLN A   180                                                      
REMARK 465     GLN A   181                                                      
REMARK 465     LYS A   182                                                      
REMARK 465     LYS A   183                                                      
REMARK 465     ALA A   184                                                      
REMARK 465     LEU A   185                                                      
REMARK 465     ILE A   186                                                      
REMARK 465     ARG A   187                                                      
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 173    CG   CD   CE   NZ                                   
REMARK 470     ARG A 174    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG A 176    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LEU A 178    CG   CD1  CD2                                       
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    GLU A 124     -131.88    -85.90                                   
REMARK 500    ASN A 127       25.07   -150.33                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500     DA B 206         0.06    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 401  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 103   SG                                                     
REMARK 620 2 CYS A  89   SG  104.4                                              
REMARK 620 3 CYS A 106   SG   99.2 111.2                                        
REMARK 620 4 CYS A  86   SG  115.4 117.1 108.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 402  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 128   SG                                                     
REMARK 620 2 CYS A 122   SG   93.5                                              
REMARK 620 3 CYS A 141   SG  107.0 118.6                                        
REMARK 620 4 CYS A 138   SG  110.5 105.4 118.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 401                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 402                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 801                 
DBREF  2A66 A   79   187  UNP    O00482   NR5A2_HUMAN     79    187             
DBREF  2A66 B  201   212  PDB    2A66     2A66           201    212             
DBREF  2A66 C  301   312  PDB    2A66     2A66           301    312             
SEQADV 2A66 GLY A   75  UNP  O00482              CLONING ARTIFACT               
SEQADV 2A66 GLU A   76  UNP  O00482              CLONING ARTIFACT               
SEQADV 2A66 PHE A   77  UNP  O00482              CLONING ARTIFACT               
SEQADV 2A66 GLY A   78  UNP  O00482              CLONING ARTIFACT               
SEQRES   1 B   12   DG  DT  DT  DC  DA  DA  DG  DG  DC  DC  DA  DG              
SEQRES   1 C   12   DC  DT  DG  DG  DC  DC  DT  DT  DG  DA  DA  DC              
SEQRES   1 A  113  GLY GLU PHE GLY ASP GLU ASP LEU GLU GLU LEU CYS PRO          
SEQRES   2 A  113  VAL CYS GLY ASP LYS VAL SER GLY TYR HIS TYR GLY LEU          
SEQRES   3 A  113  LEU THR CYS GLU SER CYS LYS GLY PHE PHE LYS ARG THR          
SEQRES   4 A  113  VAL GLN ASN ASN LYS ARG TYR THR CYS ILE GLU ASN GLN          
SEQRES   5 A  113  ASN CYS GLN ILE ASP LYS THR GLN ARG LYS ARG CYS PRO          
SEQRES   6 A  113  TYR CYS ARG PHE GLN LYS CYS LEU SER VAL GLY MET LYS          
SEQRES   7 A  113  LEU GLU ALA VAL ARG ALA ASP ARG MET ARG GLY GLY ARG          
SEQRES   8 A  113  ASN LYS PHE GLY PRO MET TYR LYS ARG ASP ARG ALA LEU          
SEQRES   9 A  113  LYS GLN GLN LYS LYS ALA LEU ILE ARG                          
HET     ZN  A 401       1                                                       
HET     ZN  A 402       1                                                       
HET    ACT  A 801       4                                                       
HETNAM      ZN ZINC ION                                                         
HETNAM     ACT ACETATE ION                                                      
FORMUL   4   ZN    2(ZN 2+)                                                     
FORMUL   6  ACT    C2 H3 O2 1-                                                  
FORMUL   7  HOH   *86(H2 O)                                                     
HELIX    1   1 GLU A  104  ASN A  116  1                                  13    
HELIX    2   2 CYS A  138  VAL A  149  1                                  12    
HELIX    3   3 LYS A  152  VAL A  156  5                                   5    
HELIX    4   4 PHE A  168  LEU A  178  1                                  11    
SHEET    1   A 2 VAL A  93  HIS A  97  0                                        
SHEET    2   A 2 LEU A 100  CYS A 103 -1  O  LEU A 100   N  HIS A  97           
LINK        ZN    ZN A 401                 SG  CYS A 103     1555   1555  2.38  
LINK        ZN    ZN A 401                 SG  CYS A  89     1555   1555  2.39  
LINK        ZN    ZN A 401                 SG  CYS A 106     1555   1555  2.50  
LINK        ZN    ZN A 401                 SG  CYS A  86     1555   1555  2.32  
LINK        ZN    ZN A 402                 SG  CYS A 128     1555   1555  2.73  
LINK        ZN    ZN A 402                 SG  CYS A 122     1555   1555  2.70  
LINK        ZN    ZN A 402                 SG  CYS A 141     1555   1555  2.47  
LINK        ZN    ZN A 402                 SG  CYS A 138     1555   1555  2.61  
SITE     1 AC1  4 CYS A  86  CYS A  89  CYS A 103  CYS A 106                    
SITE     1 AC2  5 CYS A 122  CYS A 128  CYS A 138  CYS A 141                    
SITE     2 AC2  5 ACT A 801                                                     
SITE     1 AC3  6 CYS A 122  ILE A 123  GLU A 124  CYS A 128                    
SITE     2 AC3  6 CYS A 138   ZN A 402                                          
CRYST1   40.770   40.770  104.850  90.00  90.00  90.00 P 43          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      0.024528  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.024528  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009537        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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