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Database: PDB
Entry: 1FI7
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HEADER    ELECTRON TRANSPORT                      03-AUG-00   1FI7              
TITLE     SOLUTION STRUCTURE OF THE IMIDAZOLE COMPLEX OF CYTOCHROME C           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYTOCHROME C;                                              
COMPND   3 CHAIN: A                                                             
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: EQUUS CABALLUS;                                 
SOURCE   3 ORGANISM_COMMON: HORSE;                                              
SOURCE   4 ORGANISM_TAXID: 9796;                                                
SOURCE   5 TISSUE: HEART                                                        
KEYWDS    CYTOCHROME C, NMR, SOLUTION STRUCTURE, ELECTRON TRANSPORT             
EXPDTA    SOLUTION NMR                                                          
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    L.BANCI,I.BERTINI,G.LIU,J.LU,T.REDDIG,W.TANG,Y.WU,D.ZHU               
REVDAT   4   24-FEB-09 1FI7    1       VERSN                                    
REVDAT   3   29-MAR-05 1FI7    1       JRNL                                     
REVDAT   2   13-SEP-00 1FI7    1       DBREF                                    
REVDAT   1   23-AUG-00 1FI7    0                                                
JRNL        AUTH   L.BANCI,I.BERTINI,G.LIU,J.LU,T.REDDIG,W.TANG,Y.WU,           
JRNL        AUTH 2 Y.YAO,D.ZHU                                                  
JRNL        TITL   EFFECTS OF EXTRINSIC IMIDAZOLE LIGATION ON THE               
JRNL        TITL 2 MOLECULAR AND ELECTRONIC STRUCTURE OF CYTOCHROME C           
JRNL        REF    J.BIOL.INORG.CHEM.            V.   6   628 2001              
JRNL        REFN                   ISSN 0949-8257                               
JRNL        PMID   11472026                                                     
JRNL        DOI    10.1007/S007750100240                                        
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AMBER 5.0, PSEUDOREM 5.0                             
REMARK   3   AUTHORS     : PEARLMAN, CASE, CALDWELL, ROSS, CHEATHAM,            
REMARK   3                 FERGUSON, SEIBEL, SINGH, WEINER, KOLLMAN (AMBER)     
REMARK   3                 , BANCI, BERTINI, GORI SAVELLINI, ROMAGNOLI,         
REMARK   3                 TURANO, CREMONINI, LUCHINAT,GARY (PSEUDOREM)         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: OTHER REFINEMENT REMARKS: DYNAMICS        
REMARK   3  SIMULATED ANNEALING,RESTRAINED ENERGY MINIMIZATION;                 
REMARK   3  PSEUDOCONTACT SHIFTS WERE USED IN THE CALCULATION AND IN THE        
REMARK   3  MINIMIZATION AS FURTHER NON-CLASSICAL CONSTRAINTS                   
REMARK   4                                                                      
REMARK   4 1FI7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-AUG-00.                  
REMARK 100 THE RCSB ID CODE IS RCSB011613.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 313                                
REMARK 210  PH                             : 5.7                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 6MM CYTOCHROME C, 1.2M             
REMARK 210                                   IMIDAZOLE; 6MM CYTOCHROME C,       
REMARK 210                                   1.2M IMIDAZOLE                     
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY, DQF-COSY, TOCSY          
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AMX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DYANA 5.0, PSEUDODYANA 5.0         
REMARK 210   METHOD USED                   : AMBER                              
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL                               
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: 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    TYR A  48   CB  -  CG  -  CD2 ANGL. DEV. =  -4.7 DEGREES          
REMARK 500    TYR A  48   CB  -  CG  -  CD1 ANGL. DEV. =   3.7 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    ALA A  15      -71.96     -0.70                                   
REMARK 500    CYS A  17      -44.09   -164.88                                   
REMARK 500    LYS A  27     -126.37     37.22                                   
REMARK 500    ASN A  31      102.64    -59.50                                   
REMARK 500    GLN A  42       58.05   -149.06                                   
REMARK 500    ASP A  50       14.50    -62.73                                   
REMARK 500    LYS A  60      -11.32   -155.67                                   
REMARK 500    GLU A  61      -52.07    134.91                                   
REMARK 500    ASN A  70       56.68   -152.30                                   
REMARK 500    LYS A  72       48.03    -83.96                                   
REMARK 500    LYS A  73      -49.10   -145.40                                   
REMARK 500    ILE A  75      117.75   -162.08                                   
REMARK 500    THR A  78      -67.77   -127.59                                   
REMARK 500    LYS A  79      -31.50   -174.79                                   
REMARK 500    MET A  80       83.81     55.86                                   
REMARK 500    ILE A  81     -118.18    -98.98                                   
REMARK 500    ILE A  85      -81.49    -54.68                                   
REMARK 500    LYS A  86      -50.69   -148.70                                   
REMARK 500    LYS A  87     -153.20   -166.40                                   
REMARK 500    THR A  89      -70.54    -49.51                                   
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  74         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                             HEC A 110  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  18   NE2                                                    
REMARK 620 2 IMD A 105   N3  172.2                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IMD A 105                 
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC A 110                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1FI9   RELATED DB: PDB                                   
REMARK 900 1FI9 CONTAINS THE ENSEMBLE OF STRUCTURES.                            
DBREF  1FI7 A    1   104  UNP    P00004   CYC_HORSE        1    104             
SEQRES   1 A  104  GLY ASP VAL GLU LYS GLY LYS LYS ILE PHE VAL GLN LYS          
SEQRES   2 A  104  CYS ALA GLN CYS HIS THR VAL GLU LYS GLY GLY LYS HIS          
SEQRES   3 A  104  LYS THR GLY PRO ASN LEU HIS GLY LEU PHE GLY ARG LYS          
SEQRES   4 A  104  THR GLY GLN ALA PRO GLY PHE THR TYR THR ASP ALA ASN          
SEQRES   5 A  104  LYS ASN LYS GLY ILE THR TRP LYS GLU GLU THR LEU MET          
SEQRES   6 A  104  GLU TYR LEU GLU ASN PRO LYS LYS TYR ILE PRO GLY THR          
SEQRES   7 A  104  LYS MET ILE PHE ALA GLY ILE LYS LYS LYS THR GLU ARG          
SEQRES   8 A  104  GLU ASP LEU ILE ALA TYR LEU LYS LYS ALA THR ASN GLU          
HET    IMD  A 105       9                                                       
HET    HEC  A 110      75                                                       
HETNAM     IMD IMIDAZOLE                                                        
HETNAM     HEC HEME C                                                           
FORMUL   2  IMD    C3 H5 N2 1+                                                  
FORMUL   3  HEC    C34 H34 FE N4 O4                                             
HELIX    1   1 ASP A    2  CYS A   14  1                                  13    
HELIX    2   2 ALA A   51  GLY A   56  1                                   6    
HELIX    3   3 GLU A   61  ASN A   70  1                                  10    
HELIX    4   4 ASN A   70  ILE A   75  1                                   6    
HELIX    5   5 LYS A   87  GLU A  104  1                                  18    
LINK        FE   HEC A 110                 NE2 HIS A  18     1555   1555  1.94  
LINK        FE   HEC A 110                 N3  IMD A 105     1555   1555  1.97  
LINK         SG  CYS A  14                 CAB HEC A 110     1555   1555  1.82  
LINK         SG  CYS A  17                 CAC HEC A 110     1555   1555  1.81  
SITE     1 AC1  3 TYR A  67  LYS A  79  HEC A 110                               
SITE     1 AC2 16 CYS A  14  CYS A  17  HIS A  18  THR A  28                    
SITE     2 AC2 16 GLY A  29  PRO A  30  LEU A  32  THR A  40                    
SITE     3 AC2 16 THR A  49  ASN A  52  TRP A  59  LEU A  64                    
SITE     4 AC2 16 LEU A  68  THR A  78  LYS A  79  IMD A 105                    
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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