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Database: PDB
Entry: 1BD6
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Original site: 1BD6 
HEADER    ELECTRON TRANSPORT                      06-MAY-98   1BD6              
TITLE     7-FE FERREDOXIN FROM BACILLUS SCHLEGELII, NMR, MINIMIZED              
TITLE    2 AVERAGE STRUCTURE                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 7-FE FERREDOXIN;                                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SCHLEGELII;                            
SOURCE   3 ORGANISM_TAXID: 1484;                                                
SOURCE   4 ATCC: ATCC 43741;                                                    
SOURCE   5 COLLECTION: ATCC 43741;                                              
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: JM 109;                                    
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACTERIUM;                            
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PKKFD54                                   
KEYWDS    ELECTRON TRANSPORT, IRON-SULFUR                                       
EXPDTA    SOLUTION NMR                                                          
AUTHOR    S.AONO,D.BENTROP,I.BERTINI,A.DONAIRE,C.LUCHINAT,Y.NIIKURA,            
AUTHOR   2 A.ROSATO                                                             
REVDAT   4   24-MAR-09 1BD6    1       ATOM   CONECT                            
REVDAT   3   24-FEB-09 1BD6    1       VERSN                                    
REVDAT   2   01-SEP-99 1BD6    1       JRNL                                     
REVDAT   1   17-JUN-98 1BD6    0                                                
JRNL        AUTH   S.AONO,D.BENTROP,I.BERTINI,A.DONAIRE,C.LUCHINAT,             
JRNL        AUTH 2 Y.NIIKURA,A.ROSATO                                           
JRNL        TITL   SOLUTION STRUCTURE OF THE OXIDIZED FE7S8                     
JRNL        TITL 2 FERREDOXIN FROM THE THERMOPHILIC BACTERIUM                   
JRNL        TITL 3 BACILLUS SCHLEGELII BY 1H NMR SPECTROSCOPY.                  
JRNL        REF    BIOCHEMISTRY                  V.  37  9812 1998              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9657695                                                      
JRNL        DOI    10.1021/BI972818B                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   S.AONO,I.BERTINI,J.A.COWAN,C.LUCHINAT,A.ROSATO,              
REMARK   1  AUTH 2 M.S.VIEZZOLI                                                 
REMARK   1  TITL   1H NMR STUDIES OF THE FE7S8 FERREDOXIN FROM                  
REMARK   1  TITL 2 BACILLUS SCHLEGELII: A FURTHER ATTEMPT TO                    
REMARK   1  TITL 3 UNDERSTAND FE3S4 CLUSTERS                                    
REMARK   1  REF    J.BIOL.INORG.CHEM.            V.   1   523 1996              
REMARK   1  REFN                   ISSN 0949-8257                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   S.AONO,S.NAKAMURA,R.AONO,I.OKURA                             
REMARK   1  TITL   CLONING AND EXPRESSION OF THE GENE ENCODING THE              
REMARK   1  TITL 2 7FE TYPE FERREDOXIN FROM A THERMOPHILIC HYDROGEN             
REMARK   1  TITL 3 OXIDIZING BACTERIUM, BACILLUS SCHLEGELII                     
REMARK   1  REF    BIOCHEM.BIOPHYS.RES.COMMUN.   V. 201   938 1994              
REMARK   1  REFN                   ISSN 0006-291X                               
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   S.AONO,H.KURITA,S.UNO,I.OKURA                                
REMARK   1  TITL   PURIFICATION AND CHARACTERIZATION OF A 7FE                   
REMARK   1  TITL 2 FERREDOXIN FROM A THERMOPHILIC HYDROGEN-OXIDIZING            
REMARK   1  TITL 3 BACTERIUM, BACILLUS SCHLEGELII                               
REMARK   1  REF    J.BIOCHEM.(TOKYO)             V. 112   792 1992              
REMARK   1  REFN                   ISSN 0021-924X                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AMBER 4.1                                            
REMARK   3   AUTHORS     : PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,      
REMARK   3                 SEIBEL,SINGH,WEINER,KOLLMAN                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE STRUCTURE CALCULATIONS WERE           
REMARK   3  CARRIED OUT WITH THE PROGRAM DYANA (BY GUNTERT,MUMENTHALER,         
REMARK   3  WUTHRICH). THE 20 STRUCTURES OF THE DYANA FAMILY WITH THE           
REMARK   3  LOWEST TARGET FUNCTION VALUES WERE REFINED BY RESTRAINED            
REMARK   3  ENERGY MINIMIZATION (REM) AND RESTRAINED MOLECULAR DYNAMICS         
REMARK   3  (RMD) IN VACUO. THE STRUCTURE IN THIS ENTRY REPRESENTS THE          
REMARK   3  MINIMIZED AVERAGE STRUCTURE OF THE RMD FAMILY. REFINEMENT           
REMARK   3  DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.                    
REMARK   4                                                                      
REMARK   4 1BD6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 288                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NOESY, TOCSY, DQF-COSY             
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ, 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AMX600, DRX 500                    
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DYANA                              
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 300                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
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   6      -66.19    -15.94                                   
REMARK 500    LYS A  12      -42.07     76.07                                   
REMARK 500    ALA A  14      -50.68   -169.58                                   
REMARK 500    VAL A  17      -79.04      9.98                                   
REMARK 500    ASP A  23       22.04     40.09                                   
REMARK 500    ASP A  30      -72.29   -110.29                                   
REMARK 500    ASP A  41       78.83     48.15                                   
REMARK 500    LYS A  76     -153.71    -84.95                                   
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    TYR A  32         0.09    SIDE_CHAIN                              
REMARK 500    TYR A  33         0.09    SIDE_CHAIN                              
REMARK 500    PHE A  74         0.09    SIDE_CHAIN                              
REMARK 500    PHE A  75         0.08    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 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: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500   M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                
REMARK 500     ALA A   1       -29.5      L          D   WRONG HAND             
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 F3S A 78                  
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 79                  
DBREF  1BD6 A    1    77  UNP    Q45560   FER_BACSC        1     77             
SEQRES   1 A   77  ALA TYR VAL ILE THR GLU PRO CYS ILE GLY THR LYS ASP          
SEQRES   2 A   77  ALA SER CYS VAL GLU VAL CYS PRO VAL ASP CYS ILE HIS          
SEQRES   3 A   77  GLU GLY GLU ASP GLN TYR TYR ILE ASP PRO ASP VAL CYS          
SEQRES   4 A   77  ILE ASP CYS GLY ALA CYS GLU ALA VAL CYS PRO VAL SER          
SEQRES   5 A   77  ALA ILE TYR HIS GLU ASP PHE VAL PRO GLU GLU TRP LYS          
SEQRES   6 A   77  SER TYR ILE GLN LYS ASN ARG ASP PHE PHE LYS LYS              
HET    F3S  A  78       7                                                       
HET    SF4  A  79       8                                                       
HETNAM     F3S FE3-S4 CLUSTER                                                   
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
FORMUL   2  F3S    FE3 S4                                                       
FORMUL   3  SF4    FE4 S4                                                       
HELIX    1   1 GLU A    6  CYS A    8  5                                   3    
HELIX    2   2 VAL A   17  VAL A   19  5                                   3    
HELIX    3   3 ALA A   44  VAL A   48  1                                   5    
HELIX    4   4 PRO A   50  SER A   52  5                                   3    
HELIX    5   5 GLU A   62  PHE A   75  1                                  14    
SHEET    1   A 2 ILE A  25  GLU A  27  0                                        
SHEET    2   A 2 TYR A  32  ILE A  34 -1  N  TYR A  33   O  HIS A  26           
SHEET    1   B 2 TYR A   2  VAL A   3  0                                        
SHEET    2   B 2 TYR A  55  HIS A  56 -1  O  TYR A  55   N  VAL A   3           
LINK        FE1  F3S A  78                 SG  CYS A   8     1555   1555  2.12  
LINK        FE3  F3S A  78                 SG  CYS A  49     1555   1555  2.19  
LINK        FE1  SF4 A  79                 SG  CYS A  20     1555   1555  2.05  
LINK        FE2  SF4 A  79                 SG  CYS A  39     1555   1555  2.05  
LINK        FE3  SF4 A  79                 SG  CYS A  42     1555   1555  2.13  
LINK        FE4  SF4 A  79                 SG  CYS A  45     1555   1555  2.04  
LINK         SG  CYS A  16                FE4  F3S A  78     1555   1555  2.15  
CISPEP   1 ALA A   14    SER A   15          0         3.32                     
SITE     1 AC1  6 ILE A   4  CYS A   8  SER A  15  CYS A  16                    
SITE     2 AC1  6 CYS A  49  ILE A  54                                          
SITE     1 AC2  7 TYR A   2  CYS A  20  ILE A  34  CYS A  39                    
SITE     2 AC2  7 ILE A  40  CYS A  42  CYS A  45                               
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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