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Database: PDB
Entry: 5ZKV
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HEADER    ELECTRON TRANSPORT                      26-MAR-18   5ZKV              
TITLE     SOLUTION STRUCTURE OF MOLTEN GLOBULE STATE OF L94G MUTANT OF HORSE    
TITLE    2 CYTOCHROME-C                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYTOCHROME C;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: EQUUS CABALLUS;                                 
SOURCE   3 ORGANISM_COMMON: HORSE;                                              
SOURCE   4 ORGANISM_TAXID: 9796;                                                
SOURCE   5 GENE: CYCS, CYC;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_VARIANT: BL21(DE3)                                 
KEYWDS    STRUCTURE FROM MOLMOL, ELECTRON TRANSPORT                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    15                                                                    
AUTHOR    A.NAIYER,A.ISLAM,M.I.HASSAN,M.SUNDD,F.AHMAD                           
REVDAT   2   25-NOV-20 5ZKV    1       REMARK                                   
REVDAT   1   22-MAY-19 5ZKV    0                                                
JRNL        AUTH   A.NAIYER,A.ISLAM,M.I.HASSAN,M.SUNDD,F.AHMAD                  
JRNL        TITL   SOLUTION STRUCTURE OF MOLTEN GLOBULE STATE OF L94G MUTANT OF 
JRNL        TITL 2 HORSE CYTOCHROME-C                                           
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5ZKV COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 29-MAR-18.                  
REMARK 100 THE DEPOSITION ID IS D_1300003247.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.0                                
REMARK 210  IONIC STRENGTH                 : 0.03 M CACODYLATE BUFFER           
REMARK 210                                   CONTAINING 0.1 M NACL              
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 2 MM [U-99% 13C; U-99% 15N]        
REMARK 210                                   MOLTEN GLOBULE OF L94G MUTANT OF   
REMARK 210                                   HORSE CYTOCHROME-C, 90% H2O/10%    
REMARK 210                                   D2O                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC     
REMARK 210                                   ALIPHATIC; 2D 1H-13C HSQC          
REMARK 210                                   AROMATIC; 3D HNCO; 3D HNCA; 3D     
REMARK 210                                   HNCACB; 3D CBCA(CO)NH; 3D C(CO)    
REMARK 210                                   NH; 3D HCCH-TOCSY; 3D 1H-15N       
REMARK 210                                   TOCSY; 3D 1H-15N NOESY; 3D 1H-     
REMARK 210                                   13C NOESY ALIPHATIC; 3D 1H-13C     
REMARK 210                                   NOESY AROMATIC; 2D 1H-1H NOESY     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 700.0 MHZ                          
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN, NMRPIPE, SPARKY, CARA,    
REMARK 210                                   TALOS, CNS                         
REMARK 210   METHOD USED                   : DGSA-DISTANCE GEOMETRY SIMULATED   
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 2000                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 15                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
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 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: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   CG2  THR A    40     O    ILE A    57              1.42            
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  1 LYS A  13      -54.17     -7.61                                   
REMARK 500  1 CYS A  14       -3.60    164.44                                   
REMARK 500  1 THR A  19      158.94     50.29                                   
REMARK 500  1 VAL A  20     -139.25    -84.65                                   
REMARK 500  1 LEU A  32      -31.37   -174.01                                   
REMARK 500  1 LYS A  39     -109.19    -54.52                                   
REMARK 500  1 GLN A  42       44.29   -100.91                                   
REMARK 500  1 ALA A  43      176.78    -54.13                                   
REMARK 500  1 PRO A  44     -103.47    -79.59                                   
REMARK 500  1 LYS A  55       63.06     73.39                                   
REMARK 500  1 GLU A  69      -79.44    -61.09                                   
REMARK 500  1 PHE A  82      165.35     86.55                                   
REMARK 500  1 ALA A  83       89.15    142.72                                   
REMARK 500  1 LYS A  86      -39.66   -149.78                                   
REMARK 500  1 LYS A  87      116.42    -35.90                                   
REMARK 500  2 LYS A  13      -54.28     -7.46                                   
REMARK 500  2 CYS A  14       -3.58    164.49                                   
REMARK 500  2 THR A  19      159.09     50.05                                   
REMARK 500  2 VAL A  20     -137.22    -84.57                                   
REMARK 500  2 LEU A  32      -31.39   -172.60                                   
REMARK 500  2 LYS A  39     -109.13    -55.10                                   
REMARK 500  2 GLN A  42       44.69   -100.93                                   
REMARK 500  2 ALA A  43      177.59    -55.08                                   
REMARK 500  2 PRO A  44     -107.49    -79.65                                   
REMARK 500  2 LYS A  55       63.05     73.37                                   
REMARK 500  2 GLU A  69      -79.34    -61.12                                   
REMARK 500  2 PHE A  82      163.53     86.20                                   
REMARK 500  2 ALA A  83       89.10    142.65                                   
REMARK 500  2 LYS A  86      -39.69   -149.82                                   
REMARK 500  2 LYS A  87      116.35    -35.82                                   
REMARK 500  3 LYS A  13      -54.41     -7.35                                   
REMARK 500  3 CYS A  14       -3.74    164.61                                   
REMARK 500  3 THR A  19      159.01     50.25                                   
REMARK 500  3 VAL A  20     -139.17    -84.64                                   
REMARK 500  3 LEU A  32      -31.97   -173.66                                   
REMARK 500  3 LYS A  39     -110.24    -54.68                                   
REMARK 500  3 GLN A  42       44.26   -100.93                                   
REMARK 500  3 ALA A  43      176.73    -54.00                                   
REMARK 500  3 PRO A  44     -103.35    -79.65                                   
REMARK 500  3 LYS A  55       62.98     73.40                                   
REMARK 500  3 GLU A  69      -79.45    -61.08                                   
REMARK 500  3 PHE A  82      174.01     99.27                                   
REMARK 500  3 ALA A  83       85.08    141.47                                   
REMARK 500  4 LYS A  13      -56.99    -12.32                                   
REMARK 500  4 CYS A  14        5.50   -177.60                                   
REMARK 500  4 THR A  19      158.95     50.37                                   
REMARK 500  4 VAL A  20     -141.62    -84.60                                   
REMARK 500  4 LEU A  32      -30.67   -175.05                                   
REMARK 500  4 LYS A  39     -108.33    -54.64                                   
REMARK 500  4 GLN A  42       44.19   -100.89                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     219 RAMACHANDRAN OUTLIERS.                        
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 201  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  18   NE2                                                    
REMARK 620 2 HEC A 201   NA  119.8                                              
REMARK 620 3 HEC A 201   NB   69.1  90.8                                        
REMARK 620 4 HEC A 201   NC   68.0 171.5  89.3                                  
REMARK 620 5 HEC A 201   ND  117.3  88.3 172.9  90.5                            
REMARK 620 N                    1     2     3     4                             
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 201                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 27254   RELATED DB: BMRB                                 
REMARK 900 MOLTEN GLOBULE OF L94G MUTANT OF HORSE CYTOCHROME-C                  
DBREF  5ZKV A    1   104  UNP    P00004   CYC_HORSE        2    105             
SEQADV 5ZKV GLY A   94  UNP  P00004    LEU    95 ENGINEERED MUTATION            
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 GLY ILE ALA TYR LEU LYS LYS ALA THR ASN GLU          
HET    HEC  A 201      75                                                       
HETNAM     HEC HEME C                                                           
FORMUL   2  HEC    C34 H34 FE N4 O4                                             
HELIX    1 AA1 ASP A    2  ALA A   15  1                                  14    
HELIX    2 AA2 GLN A   16  THR A   19  5                                   4    
HELIX    3 AA3 THR A   49  LYS A   55  1                                   7    
HELIX    4 AA4 LYS A   60  LEU A   68  1                                   9    
HELIX    5 AA5 ASN A   70  ILE A   75  1                                   6    
HELIX    6 AA6 LYS A   87  ASN A  103  1                                  17    
LINK         SG  CYS A  14                 CAB HEC A 201     1555   1555  1.94  
LINK         SG  CYS A  17                 CAC HEC A 201     1555   1555  1.98  
LINK         NE2 HIS A  18                FE   HEC A 201     1555   1555  2.62  
SITE     1 AC1 15 LYS A  13  CYS A  14  CYS A  17  HIS A  18                    
SITE     2 AC1 15 THR A  28  GLY A  29  PRO A  30  LEU A  35                    
SITE     3 AC1 15 GLY A  41  THR A  49  TRP A  59  THR A  78                    
SITE     4 AC1 15 MET A  80  ILE A  81  PHE A  82                               
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                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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