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Database: PDB
Entry: 1DSZ
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Original site: 1DSZ 
HEADER    TRANSCRIPTION/DNA                       10-JAN-00   1DSZ              
TITLE     STRUCTURE OF THE RXR/RAR DNA-BINDING DOMAIN HETERODIMER IN            
TITLE    2 COMPLEX WITH THE RETINOIC ACID RESPONSE ELEMENT DR1                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DNA (5'-                                                   
COMPND   3 D(*CP*AP*GP*GP*TP*CP*AP*AP*AP*GP*GP*TP*CP*AP*G)-3');                 
COMPND   4 CHAIN: C;                                                            
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: DNA (5'-                                                   
COMPND   8 D(*CP*TP*GP*AP*CP*CP*TP*TP*TP*GP*AP*CP*CP*TP*G)-3');                 
COMPND   9 CHAIN: D;                                                            
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MOL_ID: 3;                                                           
COMPND  12 MOLECULE: RETINOIC ACID RECEPTOR ALPHA;                              
COMPND  13 CHAIN: A;                                                            
COMPND  14 FRAGMENT: RESIDUES 82-167;                                           
COMPND  15 SYNONYM: RAR-ALPHA;                                                  
COMPND  16 ENGINEERED: YES;                                                     
COMPND  17 MOL_ID: 4;                                                           
COMPND  18 MOLECULE: RETINOIC ACID RECEPTOR RXR-ALPHA;                          
COMPND  19 CHAIN: B;                                                            
COMPND  20 FRAGMENT: RESIDUES 129-212;                                          
COMPND  21 SYNONYM: RXR-ALPHA;                                                  
COMPND  22 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 MOL_ID: 2;                                                           
SOURCE   4 SYNTHETIC: YES;                                                      
SOURCE   5 MOL_ID: 3;                                                           
SOURCE   6 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   7 ORGANISM_COMMON: HUMAN;                                              
SOURCE   8 ORGANISM_TAXID: 9606;                                                
SOURCE   9 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  10 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  11 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  12 EXPRESSION_SYSTEM_PLASMID: PGEX-2T;                                  
SOURCE  13 MOL_ID: 4;                                                           
SOURCE  14 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  15 ORGANISM_COMMON: HUMAN;                                              
SOURCE  16 ORGANISM_TAXID: 9606;                                                
SOURCE  17 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  18 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PGEX-2T                                   
KEYWDS    RXR, RAR, NUCLEAR RECEPTOR, PROTEIN-DNA, RETINOIC ACID,               
KEYWDS   2 TRANSCRIPTION/DNA COMPLEX                                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    F.RASTINEJAD,T.WAGNER,Q.ZHAO,S.KHORASANIZADEH                         
REVDAT   2   24-FEB-09 1DSZ    1       VERSN                                    
REVDAT   1   10-JUL-00 1DSZ    0                                                
JRNL        AUTH   F.RASTINEJAD,T.WAGNER,Q.ZHAO,S.KHORASANIZADEH                
JRNL        TITL   STRUCTURE OF THE RXR-RAR DNA-BINDING COMPLEX ON              
JRNL        TITL 2 THE RETINOIC ACID RESPONSE ELEMENT DR1.                      
JRNL        REF    EMBO J.                       V.  19  1045 2000              
JRNL        REFN                   ISSN 0261-4189                               
JRNL        PMID   10698945                                                     
JRNL        DOI    10.1093/EMBOJ/19.5.1045                                      
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 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 : X-PLOR                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 28332                          
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) : 0.198                           
REMARK   3   FREE R VALUE                     : 0.267                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1416                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1244                                    
REMARK   3   NUCLEIC ACID ATOMS       : 609                                     
REMARK   3   HETEROGEN ATOMS          : 4                                       
REMARK   3   SOLVENT ATOMS            : 339                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 11.00                          
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.009                           
REMARK   3   BOND ANGLES            (DEGREES) : 2.10                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
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  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1DSZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JAN-00.                  
REMARK 100 THE RCSB ID CODE IS RCSB010339.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-MAY-95                          
REMARK 200  TEMPERATURE           (KELVIN) : 113                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X25                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9800                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : AREA DETECTOR                      
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 29834                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.8                               
REMARK 200  DATA REDUNDANCY                : 4.100                              
REMARK 200  R MERGE                    (I) : 0.07100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.9000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.76                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.17000                            
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: NULL                         
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.43                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.34                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 18-23% PEG 3350, 25 MM TRIS BUFFER,      
REMARK 280  5 MM MGCL2, 0.4 M NH4CL, RXR AND RAR PROTEINS EACH AT 0.45 MM,      
REMARK 280  DNA DUPLEX AT 0.45 MM, PH 7.5, VAPOR DIFFUSION, HANGING DROP,       
REMARK 280  TEMPERATURE 281K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       40.33000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       50.93000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       16.95000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       50.93000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       40.33000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       16.95000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D, 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 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  1129                                                      
REMARK 465     ARG A  1130                                                      
REMARK 465     ILE A  1131                                                      
REMARK 465     TYR A  1132                                                      
REMARK 465     LYS A  1133                                                      
REMARK 465     ARG A  1209                                                      
REMARK 465     ASN A  1210                                                      
REMARK 465     LYS A  1211                                                      
REMARK 465     LYS A  1212                                                      
REMARK 465     LYS A  1213                                                      
REMARK 465     LYS A  1214                                                      
REMARK 465     GLY B  1312                                                      
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 A1141    CG   CD   CE   NZ                                   
REMARK 470     VAL A1168    CG1  CG2                                            
REMARK 470     HIS A1172    CG   ND1  CD2  CE1  NE2                             
REMARK 470     ARG A1173    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG A1186    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU A1197    CG   CD   OE1  OE2                                  
REMARK 470     ASP A1208    CG   OD1  OD2                                       
REMARK 470     ARG B1272    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ASP B1273    CG   OD1  OD2                                       
REMARK 470     GLN B1310    CG   CD   OE1  NE2                                  
REMARK 470     ARG B1311    CG   CD   NE   CZ   NH1  NH2                        
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500     DG C1497   O4' -  C1' -  N9  ANGL. DEV. =   2.5 DEGREES          
REMARK 500     DT C1499   O4' -  C1' -  N1  ANGL. DEV. =  -5.2 DEGREES          
REMARK 500     DC C1500   O5' -  C5' -  C4' ANGL. DEV. =  -5.3 DEGREES          
REMARK 500     DA C1502   O4' -  C1' -  N9  ANGL. DEV. =   5.1 DEGREES          
REMARK 500     DA C1503   N1  -  C2  -  N3  ANGL. DEV. =  -3.3 DEGREES          
REMARK 500     DA C1503   C2  -  N3  -  C4  ANGL. DEV. =   3.4 DEGREES          
REMARK 500     DG C1505   C2  -  N3  -  C4  ANGL. DEV. =  -3.1 DEGREES          
REMARK 500     DG C1505   N3  -  C4  -  C5  ANGL. DEV. =   3.7 DEGREES          
REMARK 500     DA C1508   C5' -  C4' -  O4' ANGL. DEV. =   8.3 DEGREES          
REMARK 500     DT D1532   O4' -  C1' -  N1  ANGL. DEV. =  -5.1 DEGREES          
REMARK 500     DG D1533   O4' -  C1' -  N9  ANGL. DEV. =   2.3 DEGREES          
REMARK 500     DT D1538   O4' -  C1' -  N1  ANGL. DEV. =  -5.0 DEGREES          
REMARK 500     DT D1538   N3  -  C2  -  O2  ANGL. DEV. =  -4.9 DEGREES          
REMARK 500     DT D1539   O4' -  C1' -  N1  ANGL. DEV. =  -5.0 DEGREES          
REMARK 500     DG D1540   N1  -  C6  -  O6  ANGL. DEV. =   4.6 DEGREES          
REMARK 500     DA D1541   O4' -  C1' -  N9  ANGL. DEV. =  -5.3 DEGREES          
REMARK 500     DT D1544   C6  -  C5  -  C7  ANGL. DEV. =   3.8 DEGREES          
REMARK 500    ARG A1161   CD  -  NE  -  CZ  ANGL. DEV. =   9.3 DEGREES          
REMARK 500    ARG A1161   NE  -  CZ  -  NH1 ANGL. DEV. =   4.7 DEGREES          
REMARK 500    TYR B1247   CB  -  CG  -  CD1 ANGL. DEV. =   3.9 DEGREES          
REMARK 500    ARG B1261   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.0 DEGREES          
REMARK 500    TYR B1289   CB  -  CG  -  CD2 ANGL. DEV. =   5.4 DEGREES          
REMARK 500    ARG B1302   CD  -  NE  -  CZ  ANGL. DEV. =  14.6 DEGREES          
REMARK 500    ARG B1302   NE  -  CZ  -  NH1 ANGL. DEV. =   6.3 DEGREES          
REMARK 500    ARG B1302   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.5 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ARG A1173     -118.00   -120.04                                   
REMARK 500    LYS B1232      -81.90   -115.07                                   
REMARK 500    ASP B1273     -119.75   -123.67                                   
REMARK 500    ASP B1276       33.12   -144.49                                   
REMARK 500    GLN B1310      -38.81   -147.25                                   
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 A2167        DISTANCE =  5.85 ANGSTROMS                       
REMARK 525    HOH A2190        DISTANCE =  5.68 ANGSTROMS                       
REMARK 525    HOH A2210        DISTANCE =  5.94 ANGSTROMS                       
REMARK 525    HOH A2329        DISTANCE =  5.32 ANGSTROMS                       
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 A1121  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A1152   SG                                                     
REMARK 620 2 CYS A1135   SG  112.6                                              
REMARK 620 3 CYS A1138   SG  105.5 114.1                                        
REMARK 620 4 CYS A1155   SG  103.6 108.6 112.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A1122  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A1187   SG                                                     
REMARK 620 2 CYS A1190   SG  104.7                                              
REMARK 620 3 CYS A1171   SG  109.7 111.8                                        
REMARK 620 4 CYS A1177   SG  116.0 108.2 106.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN B1221  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B1235   SG                                                     
REMARK 620 2 CYS B1252   SG  114.3                                              
REMARK 620 3 CYS B1255   SG  106.7 105.2                                        
REMARK 620 4 CYS B1238   SG  111.9 105.6 113.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN B1222  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B1271   SG                                                     
REMARK 620 2 CYS B1287   SG  106.7                                              
REMARK 620 3 CYS B1290   SG  111.5 107.4                                        
REMARK 620 4 CYS B1277   SG  107.2 114.9 109.1                                  
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 1121                 
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 1122                 
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN B 1221                 
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN B 1222                 
DBREF  1DSZ A 1129  1214  UNP    P10276   RARA_HUMAN      82    167             
DBREF  1DSZ B 1229  1312  UNP    P19793   RXRA_HUMAN     129    212             
DBREF  1DSZ C 1495  1509  PDB    1DSZ     1DSZ          1495   1509             
DBREF  1DSZ D 1531  1545  PDB    1DSZ     1DSZ          1531   1545             
SEQADV 1DSZ GLY B 1228  UNP  P19793              INSERTION                      
SEQRES   1 C   15   DC  DA  DG  DG  DT  DC  DA  DA  DA  DG  DG  DT  DC          
SEQRES   2 C   15   DA  DG                                                      
SEQRES   1 D   15   DC  DT  DG  DA  DC  DC  DT  DT  DT  DG  DA  DC  DC          
SEQRES   2 D   15   DT  DG                                                      
SEQRES   1 A   86  PRO ARG ILE TYR LYS PRO CYS PHE VAL CYS GLN ASP LYS          
SEQRES   2 A   86  SER SER GLY TYR HIS TYR GLY VAL SER ALA CYS GLU GLY          
SEQRES   3 A   86  CYS LYS GLY PHE PHE ARG ARG SER ILE GLN LYS ASN MET          
SEQRES   4 A   86  VAL TYR THR CYS HIS ARG ASP LYS ASN CYS ILE ILE ASN          
SEQRES   5 A   86  LYS VAL THR ARG ASN ARG CYS GLN TYR CYS ARG LEU GLN          
SEQRES   6 A   86  LYS CYS PHE GLU VAL GLY MET SER LYS GLU SER VAL ARG          
SEQRES   7 A   86  ASN ASP ARG ASN LYS LYS LYS LYS                              
SEQRES   1 B   85  GLY SER PHE THR LYS HIS ILE CYS ALA ILE CYS GLY ASP          
SEQRES   2 B   85  ARG SER SER GLY LYS HIS TYR GLY VAL TYR SER CYS GLU          
SEQRES   3 B   85  GLY CYS LYS GLY PHE PHE LYS ARG THR VAL ARG LYS ASP          
SEQRES   4 B   85  LEU THR TYR THR CYS ARG ASP ASN LYS ASP CYS LEU ILE          
SEQRES   5 B   85  ASP LYS ARG GLN ARG ASN ARG CYS GLN TYR CYS ARG TYR          
SEQRES   6 B   85  GLN LYS CYS LEU ALA MET GLY MET LYS ARG GLU ALA VAL          
SEQRES   7 B   85  GLN GLU GLU ARG GLN ARG GLY                                  
HET     ZN  A1121       1                                                       
HET     ZN  A1122       1                                                       
HET     ZN  B1221       1                                                       
HET     ZN  B1222       1                                                       
HETNAM      ZN ZINC ION                                                         
FORMUL   5   ZN    4(ZN 2+)                                                     
FORMUL   9  HOH   *338(H2 O)                                                    
HELIX    1   1 CYS A 1152  LYS A 1165  1                                  14    
HELIX    2   2 THR A 1183  ARG A 1186  5                                   4    
HELIX    3   3 CYS A 1187  VAL A 1198  1                                  12    
HELIX    4   4 SER A 1201  VAL A 1205  5                                   5    
HELIX    5   5 CYS B 1252  ASP B 1266  1                                  15    
HELIX    6   6 CYS B 1287  MET B 1298  1                                  12    
HELIX    7   7 LYS B 1301  VAL B 1305  5                                   5    
SHEET    1   A 2 TYR A1145  HIS A1146  0                                        
SHEET    2   A 2 VAL A1149  SER A1150 -1  O  VAL A1149   N  HIS A1146           
SHEET    1   B 2 HIS B1233  ILE B1234  0                                        
SHEET    2   B 2 ARG B1241  SER B1242 -1  N  SER B1242   O  HIS B1233           
SHEET    1   C 2 LYS B1245  HIS B1246  0                                        
SHEET    2   C 2 VAL B1249  TYR B1250 -1  O  VAL B1249   N  HIS B1246           
LINK        ZN    ZN A1121                 SG  CYS A1152     1555   1555  2.36  
LINK        ZN    ZN A1121                 SG  CYS A1135     1555   1555  2.33  
LINK        ZN    ZN A1121                 SG  CYS A1138     1555   1555  2.29  
LINK        ZN    ZN A1121                 SG  CYS A1155     1555   1555  2.26  
LINK        ZN    ZN A1122                 SG  CYS A1187     1555   1555  2.33  
LINK        ZN    ZN A1122                 SG  CYS A1190     1555   1555  2.37  
LINK        ZN    ZN A1122                 SG  CYS A1171     1555   1555  2.30  
LINK        ZN    ZN A1122                 SG  CYS A1177     1555   1555  2.32  
LINK        ZN    ZN B1221                 SG  CYS B1235     1555   1555  2.32  
LINK        ZN    ZN B1221                 SG  CYS B1252     1555   1555  2.33  
LINK        ZN    ZN B1221                 SG  CYS B1255     1555   1555  2.34  
LINK        ZN    ZN B1221                 SG  CYS B1238     1555   1555  2.34  
LINK        ZN    ZN B1222                 SG  CYS B1271     1555   1555  2.32  
LINK        ZN    ZN B1222                 SG  CYS B1287     1555   1555  2.40  
LINK        ZN    ZN B1222                 SG  CYS B1290     1555   1555  2.31  
LINK        ZN    ZN B1222                 SG  CYS B1277     1555   1555  2.37  
SITE     1 AC1  4 CYS A1135  CYS A1138  CYS A1152  CYS A1155                    
SITE     1 AC2  4 CYS A1171  CYS A1177  CYS A1187  CYS A1190                    
SITE     1 AC3  4 CYS B1235  CYS B1238  CYS B1252  CYS B1255                    
SITE     1 AC4  4 CYS B1271  CYS B1277  CYS B1287  CYS B1290                    
CRYST1   80.660   33.900  101.860  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.012398  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.029499 -0.000001        0.00000                         
SCALE3      0.000000  0.000000  0.009817        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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