GenomeNet

Database: PDB
Entry: 1LC1
LinkDB: 1LC1
Original site: 1LC1 
HEADER    ELECTRON TRANSPORT                      04-APR-02   1LC1              
TITLE     SOLUTION STRUCTURE OF REDUCED HORSE HEART CYTOCHROME C IN             
TITLE    2 30% ACETONITRILE SOLUTION, NMR MINIMIZED AVERAGE STRUCTURE           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYTOCHROME C;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: FERROCYTOCHROME C                                           
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: EQUUS CABALLUS;                                 
SOURCE   3 ORGANISM_COMMON: HORSE;                                              
SOURCE   4 ORGANISM_TAXID: 9796;                                                
SOURCE   5 ORGAN: HEART                                                         
KEYWDS    CYTOCHROME C, ORGANIC SOLVENT, ELECTRON TRANSPORT                     
EXPDTA    SOLUTION NMR                                                          
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    S.G.SIVAKOLUNDU,P.A.MABROUK                                           
REVDAT   2   24-FEB-09 1LC1    1       VERSN                                    
REVDAT   1   03-JUN-03 1LC1    0                                                
JRNL        AUTH   S.G.SIVAKOLUNDU,P.A.MABROUK                                  
JRNL        TITL   STRUCTURE FUNCTION RELATIONSHIP OF REDUCED                   
JRNL        TITL 2 CYTOCHROME C PROBED BY COMPLETE SOLUTION STRUCTURE           
JRNL        TITL 3 DETERMINATION IN 30% ACETONITRILE/WATER SOLUTION             
JRNL        REF    J.BIOL.INORG.CHEM.            V.   8   527 2003              
JRNL        REFN                   ISSN 0949-8257                               
JRNL        PMID   12764601                                                     
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AMBER 5.0                                            
REMARK   3   AUTHORS     : CASE, PEARLMAN, CALDWELL, CHEATHAM III, ROSS,        
REMARK   3                 SIMMERLING, DARDEN, MERZ, STANTON, CHENG,            
REMARK   3                 VINCENT, CROWLEY, FERGUSON, RADMER, SEIBEL,          
REMARK   3                 SINGH, WEINER, KOLLMAN                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON A TOTAL OF      
REMARK   3  2232 NOE-BASED DISTANCE RESTRAINTS AND 73 DIHEDRAL ANGLE            
REMARK   3  RESTRAINTS                                                          
REMARK   4                                                                      
REMARK   4 1LC1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-APR-02.                  
REMARK 100 THE RCSB ID CODE IS RCSB015826.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.2                                
REMARK 210  IONIC STRENGTH                 : 50MM                               
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 5MM FERROCYTOCHROME C 1H;          
REMARK 210                                   50MM PHOSPHATE BUFFER; 70%         
REMARK 210                                   H2O, 30% CD3CN                     
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : DQF-COSY, NOESY                    
REMARK 210  SPECTROMETER FIELD STRENGTH    : 591.1 MHZ                          
REMARK 210  SPECTROMETER MODEL             : HOME BUILT                         
REMARK 210  SPECTROMETER MANUFACTURER      : HOME BUILT                         
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : RNMR 1.0, FELIX 2000, DYANA        
REMARK 210                                   1.5                                
REMARK 210   METHOD USED                   : SIMULATED ANNEALING, TORSION       
REMARK 210                                   ANGLE DYNAMICS, RESTRAINED         
REMARK 210                                   ENERGY MINIMIZATION                
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: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D              
REMARK 210  HOMONUCLEAR TECHNIQUES.                                             
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    CYS A  17      -41.31   -141.58                                   
REMARK 500    HIS A  18       70.22   -104.11                                   
REMARK 500    THR A  28        3.91   -154.02                                   
REMARK 500    HIS A  33       89.40    -54.64                                   
REMARK 500    PHE A  46       98.04    -63.66                                   
REMARK 500    ILE A  57       -4.23    -54.37                                   
REMARK 500    THR A  58      117.73     56.69                                   
REMARK 500    ASN A  70       56.18   -163.22                                   
REMARK 500    MET A  80       94.57    -64.07                                   
REMARK 500    PHE A  82      -37.97   -163.38                                   
REMARK 500    ALA A  83      -17.68     46.91                                   
REMARK 500    LYS A  86      -84.09    160.93                                   
REMARK 500    ALA A 101       -8.68    -58.45                                   
REMARK 500    ASN A 103      -10.12   -153.87                                   
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 105  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  18   NE2                                                    
REMARK 620 2 MET A  80   SD  173.2                                              
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 HEC A 105                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1LC2   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF REDUCED HORSE HEART CYTOCHROME C IN            
REMARK 900 30% ACETONITRILE SOLUTION, NMR 30 STRUCTURES                         
DBREF  1LC1 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    HEC  A 105      75                                                       
HETNAM     HEC HEME C                                                           
FORMUL   2  HEC    C34 H34 FE N4 O4                                             
HELIX    1   1 ASP A    2  CYS A   14  1                                  13    
HELIX    2   2 ASP A   50  GLY A   56  1                                   7    
HELIX    3   3 LYS A   60  ASN A   70  1                                  11    
HELIX    4   4 ASN A   70  ILE A   75  1                                   6    
HELIX    5   5 LYS A   87  ALA A  101  1                                  15    
LINK        FE   HEC A 105                 NE2 HIS A  18     1555   1555  1.97  
LINK        FE   HEC A 105                 SD  MET A  80     1555   1555  2.68  
LINK         CAB HEC A 105                 SG  CYS A  14     1555   1555  1.80  
LINK         CAC HEC A 105                 SG  CYS A  17     1555   1555  1.82  
SITE     1 AC1 17 LYS A  13  CYS A  14  CYS A  17  HIS A  18                    
SITE     2 AC1 17 THR A  28  PRO A  30  LEU A  35  THR A  40                    
SITE     3 AC1 17 ASN A  52  TRP A  59  TYR A  67  LEU A  68                    
SITE     4 AC1 17 THR A  78  LYS A  79  MET A  80  PHE A  82                    
SITE     5 AC1 17 LEU A  94                                                     
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                                                                             
DBGET integrated database retrieval system