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Database: PDB
Entry: 1BQX
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Original site: 1BQX 
HEADER    ELECTRON TRANSPORT                      20-AUG-98   1BQX              
TITLE     ARTIFICIAL FE8S8 FERREDOXIN: THE D13C VARIANT OF BACILLUS SCHLEGELII  
TITLE    2 FE7S8 FERREDOXIN                                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTEIN (FERREDOXIN);                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 MUTATION: 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_PLASMID: PKKFD D13C                                
KEYWDS    IRON-SULFUR PROTEIN, ELECTRON TRANSPORT                               
EXPDTA    SOLUTION NMR                                                          
AUTHOR    S.AONO,D.BENTROP,I.BERTINI,G.COSENZA,C.LUCHINAT                       
REVDAT   4   06-FEB-19 1BQX    1       REMARK ATOM                              
REVDAT   3   24-FEB-09 1BQX    1       VERSN                                    
REVDAT   2   29-DEC-99 1BQX    4       HEADER COMPND REMARK JRNL                
REVDAT   2 2                   4       ATOM   SOURCE SEQRES                     
REVDAT   1   26-AUG-98 1BQX    0                                                
JRNL        AUTH   S.AONO,D.BENTROP,I.BERTINI,G.COSENZA,C.LUCHINAT              
JRNL        TITL   SOLUTION STRUCTURE OF AN ARTIFICIAL FE8S8 FERREDOXIN: THE    
JRNL        TITL 2 D13C VARIANT OF BACILLUS SCHLEGELII FE7S8 FERREDOXIN.        
JRNL        REF    EUR.J.BIOCHEM.                V. 258   502 1998              
JRNL        REFN                   ISSN 0014-2956                               
JRNL        PMID   9874217                                                      
JRNL        DOI    10.1046/J.1432-1327.1998.2580502.X                           
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   S.AONO,D.BENTROP,I.BERTINI,C.LUCHINAT,R.MACINAI              
REMARK   1  TITL   THE D13C VARIANT OF BACILLUS SCHLEGELII 7FE FERREDOXIN IS AN 
REMARK   1  TITL 2 8FE FERREDOXIN AS REVEALED BY 1H-NMR SPECTROSCOPY            
REMARK   1  REF    FEBS LETT.                    V. 412   501 1997              
REMARK   1  REFN                   ISSN 0014-5793                               
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,                
REMARK   3                 FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS:                                           
REMARK   3  THE STRUCTURE CALCULATIONS WERE CARRIED OUT WITH THE TORSION ANGLE  
REMARK   3  DYNAMICS                                                            
REMARK   3  PROGRAM DYANA (BY GUENTERT,MUMENTHALER,WUETHRICH). THE 20           
REMARK   3  STRUCTURES OF THE                                                   
REMARK   3  DYANA FAMILY WITH THE LOWEST TARGET FUNCTION VALUES WERE REFINED    
REMARK   3  BY RESTRAINED                                                       
REMARK   3  ENERGY MINIMIZATION(REM) AND RESTRAINED MOLECULAR DYNAMICS (RMD)    
REMARK   3  IN VACUO. THE                                                       
REMARK   3  STRUCTURE IN THIS ENTRY REPRESENTS THE MINIMIZED AVERAGE STRUCTURE  
REMARK   3  OF THE RMD                                                          
REMARK   3  FAMILY. REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. 
REMARK   4                                                                      
REMARK   4 1BQX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB.                               
REMARK 100 THE DEPOSITION ID IS D_1000008319.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 300                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : 20 MM                              
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NOESY; COSY; TOCSY; 1D-NOE         
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ; 600 MHZ; 800 MHZ          
REMARK 210  SPECTROMETER MODEL             : AVANCE500; AVANCE600; AVANCE800    
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DYANA, AMBER                       
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS,            
REMARK 210                                   RESTRAINED ENERGY MINIMIZATION,    
REMARK 210                                   RESTRAINED MOLECULAR DYNAMICS      
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 500                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LEAST RESTRAINT VIOLATIONS         
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK:                                                              
REMARK 210  MINIMIZED AVERAGE STRUCTURE. THE STRUCTURE WAS DETERMINED USING 1H  
REMARK 210  NMR                                                                 
REMARK 210  SPECTROSCOPY. EXPERIMENTAL DETAILS CAN BE FOUND IN THE JRNL         
REMARK 210  CITATION ABOVE.                                                     
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 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: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 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    THR A   5      -97.71   -143.92                                   
REMARK 500    GLU A   6      -52.54   -127.18                                   
REMARK 500    PRO A   7       31.35    -70.37                                   
REMARK 500    THR A  11       84.85     15.48                                   
REMARK 500    LYS A  12       58.38     75.99                                   
REMARK 500    SER A  15      -57.44   -155.84                                   
REMARK 500    VAL A  17      -92.22   -126.74                                   
REMARK 500    GLU A  18       32.18    -75.69                                   
REMARK 500    ASP A  23       61.96     36.71                                   
REMARK 500    GLU A  29      -61.84     65.24                                   
REMARK 500    ILE A  40       38.60    -90.99                                   
REMARK 500    PRO A  50       26.02    -75.15                                   
REMARK 500    SER A  52       98.48     63.12                                   
REMARK 500    ALA A  53      -21.37   -154.43                                   
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  33         0.10    SIDE CHAIN                              
REMARK 500    TYR A  55         0.21    SIDE CHAIN                              
REMARK 500    ARG A  72         0.15    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                             SF4 A  78  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A   8   SG                                                     
REMARK 620 2 SF4 A  78   S2  110.8                                              
REMARK 620 3 SF4 A  78   S3  120.0 106.0                                        
REMARK 620 4 SF4 A  78   S4  114.5 103.2 100.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A  78  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  13   SG                                                     
REMARK 620 2 SF4 A  78   S1  105.6                                              
REMARK 620 3 SF4 A  78   S3  114.8 103.0                                        
REMARK 620 4 SF4 A  78   S4  111.3 113.1 108.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A  78  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  16   SG                                                     
REMARK 620 2 SF4 A  78   S1  108.8                                              
REMARK 620 3 SF4 A  78   S2  121.8 102.6                                        
REMARK 620 4 SF4 A  78   S4  105.8 107.0 110.0                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A  78  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  49   SG                                                     
REMARK 620 2 SF4 A  78   S1  107.6                                              
REMARK 620 3 SF4 A  78   S2  110.2 105.7                                        
REMARK 620 4 SF4 A  78   S3  117.4 105.2 109.9                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A  79  FE1                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  20   SG                                                     
REMARK 620 2 SF4 A  79   S2  116.4                                              
REMARK 620 3 SF4 A  79   S3  117.0 103.4                                        
REMARK 620 4 SF4 A  79   S4  112.9 102.6 102.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A  79  FE2                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  39   SG                                                     
REMARK 620 2 SF4 A  79   S1  105.5                                              
REMARK 620 3 SF4 A  79   S3  114.2 103.7                                        
REMARK 620 4 SF4 A  79   S4  111.7 110.9 110.4                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A  79  FE3                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  42   SG                                                     
REMARK 620 2 SF4 A  79   S1  108.1                                              
REMARK 620 3 SF4 A  79   S2  112.9 103.8                                        
REMARK 620 4 SF4 A  79   S4  114.5 105.4 111.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             SF4 A  79  FE4                           
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  45   SG                                                     
REMARK 620 2 SF4 A  79   S1   99.2                                              
REMARK 620 3 SF4 A  79   S2  110.2 106.6                                        
REMARK 620 4 SF4 A  79   S3  125.5 106.4 107.3                                  
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 SF4 A 78                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 79                  
DBREF  1BQX A    1    77  UNP    Q45560   FER_BACSC        1     77             
SEQADV 1BQX CYS A   13  UNP  Q45560    ASP    13 ENGINEERED                     
SEQRES   1 A   77  ALA TYR VAL ILE THR GLU PRO CYS ILE GLY THR LYS CYS          
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    SF4  A  78       8                                                       
HET    SF4  A  79       8                                                       
HETNAM     SF4 IRON/SULFUR CLUSTER                                              
FORMUL   2  SF4    2(FE4 S4)                                                    
HELIX    1   1 ALA A   44  VAL A   48  1                                   5    
HELIX    2   2 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           
LINK        FE1  SF4 A  78                 SG  CYS A   8     1555   1555  2.03  
LINK        FE2  SF4 A  78                 SG  CYS A  13     1555   1555  2.05  
LINK        FE3  SF4 A  78                 SG  CYS A  16     1555   1555  2.10  
LINK        FE4  SF4 A  78                 SG  CYS A  49     1555   1555  2.03  
LINK        FE1  SF4 A  79                 SG  CYS A  20     1555   1555  2.07  
LINK        FE2  SF4 A  79                 SG  CYS A  39     1555   1555  2.05  
LINK        FE3  SF4 A  79                 SG  CYS A  42     1555   1555  2.10  
LINK        FE4  SF4 A  79                 SG  CYS A  45     1555   1555  2.04  
SITE     1 AC1  7 CYS A   8  CYS A  13  SER A  15  CYS A  16                    
SITE     2 AC1  7 TYR A  32  CYS A  49  ILE A  54                               
SITE     1 AC2  7 CYS A  20  CYS A  24  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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