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Database: PDB
Entry: 1AKK
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HEADER    ELECTRON TRANSPORT                      22-MAY-97   1AKK              
TITLE     SOLUTION STRUCTURE OF OXIDIZED HORSE HEART CYTOCHROME C,              
TITLE    2 NMR, MINIMIZED AVERAGE STRUCTURE                                     
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 ORGAN: HEART                                                         
KEYWDS    ELECTRON TRANSPORT, CYTOCHROME C                                      
EXPDTA    SOLUTION NMR                                                          
AUTHOR    L.BANCI,I.BERTINI,H.B.GRAY,C.LUCHINAT,T.REDDIG,A.ROSATO,              
AUTHOR   2 P.TURANO                                                             
REVDAT   3   24-FEB-09 1AKK    1       VERSN                                    
REVDAT   2   01-APR-03 1AKK    1       JRNL                                     
REVDAT   1   17-SEP-97 1AKK    0                                                
JRNL        AUTH   L.BANCI,I.BERTINI,H.B.GRAY,C.LUCHINAT,T.REDDIG,              
JRNL        AUTH 2 A.ROSATO,P.TURANO                                            
JRNL        TITL   SOLUTION STRUCTURE OF OXIDIZED HORSE HEART                   
JRNL        TITL 2 CYTOCHROME C.                                                
JRNL        REF    BIOCHEMISTRY                  V.  36  9867 1997              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9245419                                                      
JRNL        DOI    10.1021/BI970724W                                            
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AMBER                                                
REMARK   3   AUTHORS     : PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,      
REMARK   3                 SEIBEL,SINGH,WEINER,KOLLMAN                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: PSEUDOCONTACT SHIFTS WERE INCLUDED        
REMARK   3  AS CONSTRAINTS BY MEANS OF A MODIFIED SANDER MODULE                 
REMARK   3  (PSEUDOREM) (BANCI ET AL., 1997)                                    
REMARK   4                                                                      
REMARK   4 1AKK 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) : 293                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NOESY TOCSY                        
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AMX600                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DYANA                              
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY                  
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 35                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LEAST RESTRAINT VIOLATION          
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    CYS A  14       26.28   -168.09                                   
REMARK 500    GLU A  21      -61.22   -158.40                                   
REMARK 500    THR A  28       21.19   -152.94                                   
REMARK 500    LEU A  35     -146.75   -111.68                                   
REMARK 500    THR A  40     -124.74    -61.79                                   
REMARK 500    GLN A  42       52.58    140.12                                   
REMARK 500    ASN A  70       95.64   -161.15                                   
REMARK 500    TYR A  74      -48.59   -130.09                                   
REMARK 500    MET A  80       81.93    -67.16                                   
REMARK 500    LYS A  86      -77.57    -42.05                                   
REMARK 500    LYS A  87      -59.37    177.18                                   
REMARK 500    LYS A  88      -33.67   -133.21                                   
REMARK 500    ASN A 103      -53.83   -169.98                                   
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    PHE A  10         0.08    SIDE_CHAIN                              
REMARK 500    HIS A  18         0.10    SIDE_CHAIN                              
REMARK 500    TYR A  48         0.12    SIDE_CHAIN                              
REMARK 500    TYR A  74         0.07    SIDE_CHAIN                              
REMARK 500    ARG A  91         0.10    SIDE_CHAIN                              
REMARK 500    TYR A  97         0.11    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 105  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  18   NE2                                                    
REMARK 620 2 MET A  80   SD  172.8                                              
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                 
DBREF  1AKK 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 VAL A    3  CYS A   14  1                                  12    
HELIX    2   2 ASP A   50  ASN A   54  1                                   5    
HELIX    3   3 GLU A   61  GLU A   69  1                                   9    
HELIX    4   4 PRO A   71  LYS A   73  5                                   3    
HELIX    5   5 GLU A   90  ALA A  101  1                                  12    
LINK        FE   HEC A 105                 NE2 HIS A  18     1555   1555  1.95  
LINK        FE   HEC A 105                 SD  MET A  80     1555   1555  2.34  
LINK         CAB HEC A 105                 SG  CYS A  14     1555   1555  1.82  
LINK         CAC HEC A 105                 SG  CYS A  17     1555   1555  1.83  
SITE     1 AC1 17 CYS A  14  CYS A  17  HIS A  18  THR A  28                    
SITE     2 AC1 17 THR A  40  GLY A  41  TYR A  48  THR A  49                    
SITE     3 AC1 17 ASN A  52  TRP A  59  TYR A  67  THR A  78                    
SITE     4 AC1 17 LYS A  79  MET A  80  PHE A  82  ILE A  85                    
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                                                                             
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