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Database: PDB
Entry: 2N3B
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Original site: 2N3B 
HEADER    ELECTRON TRANSPORT                      27-MAY-15   2N3B              
TITLE     STRUCTURE OF OXIDIZED HORSE HEART CYTOCHROME C ENCAPSULATED IN REVERSE
TITLE    2 MICELLES                                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYTOCHROME C;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: EQUUS CABALLUS;                                 
SOURCE   3 ORGANISM_COMMON: DOMESTIC HORSE,EQUINE;                              
SOURCE   4 ORGANISM_TAXID: 9796;                                                
SOURCE   5 GENE: CYCS, CYC;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VARIANT: (DE3);                                    
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PJRHRSN2                                   
KEYWDS    REVERSE MICELLE, STRUCTURAL WATER, PARAMAGNETIC, ELECTRON TRANSPORT   
EXPDTA    SOLUTION NMR                                                          
NUMMDL    32                                                                    
AUTHOR    E.S.O'BRIEN,N.V.NUCCI,B.FUGLESTAD,C.TOMMOS,A.WAND                     
REVDAT   3   03-FEB-16 2N3B    1       JRNL                                     
REVDAT   2   09-DEC-15 2N3B    1       JRNL                                     
REVDAT   1   28-OCT-15 2N3B    0                                                
JRNL        AUTH   E.S.O'BRIEN,N.V.NUCCI,B.FUGLESTAD,C.TOMMOS,A.J.WAND          
JRNL        TITL   DEFINING THE APOPTOTIC TRIGGER: THE INTERACTION OF           
JRNL        TITL 2 CYTOCHROME C AND CARDIOLIPIN.                                
JRNL        REF    J.BIOL.CHEM.                  V. 290 30879 2015              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   26487716                                                     
JRNL        DOI    10.1074/JBC.M115.689406                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR_NIH                                           
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2N3B COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-JUN-15.                  
REMARK 100 THE RCSB ID CODE IS RCSB104368.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.4                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.15 MM [U-100% 13C; U-100% 15N]   
REMARK 210                                   PROTEIN, 1.5 M H2O, 25 MM SODIUM   
REMARK 210                                   PHOSPHATE, 105 MM 1-DECANOYL-RAC-  
REMARK 210                                   GLYCEROL, 45 MM                    
REMARK 210                                   LAURYLDIMETHYLAMINE-N-OXIDE, 8 MM  
REMARK 210                                   HEXANOL, 8.67 M [U-99% 2H]         
REMARK 210                                   PENTANE, DEUTERATED PENTANE; 0.15  
REMARK 210                                   MM [U-100% 15N] PROTEIN, 1.5 M     
REMARK 210                                   H2O, 25 MM SODIUM PHOSPHATE, 105   
REMARK 210                                   MM 1-DECANOYL-RAC-GLYCEROL, 45 MM  
REMARK 210                                   LAURYLDIMETHYLAMINE-N-OXIDE, 8 MM  
REMARK 210                                   HEXANOL, 8.67 M [U-99% 2H]         
REMARK 210                                   PENTANE, DEUTERATED PENTANE        
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   3D HNCA; 3D HN(CO)CA; 3D HCCH-     
REMARK 210                                   TOCSY; 3D H(CCO)NH; 3D C(CO)NH;    
REMARK 210                                   3D 1H-15N NOESY; 3D 1H-13C NOESY   
REMARK 210                                   ALIPHATIC; 4D 1H-15N-13C-1H        
REMARK 210                                   NOESY; 3D HNCO                     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : FELIX, NMRPIPE, SPARKY, TOPSPIN,   
REMARK 210                                   X-PLOR_NIH, TALOS                  
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 1000                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 32                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST 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: 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      -67.51   -100.94                                   
REMARK 500  1 THR A  19      -40.10   -139.66                                   
REMARK 500  1 VAL A  20       26.85     41.98                                   
REMARK 500  1 THR A  28       27.46     41.59                                   
REMARK 500  1 PHE A  36       92.34    -54.50                                   
REMARK 500  1 ASN A  70       67.92   -175.00                                   
REMARK 500  1 PRO A  76      124.43    -39.61                                   
REMARK 500  1 MET A  80       95.82   -175.84                                   
REMARK 500  1 PHE A  82      -72.86   -132.37                                   
REMARK 500  1 ALA A  83      127.00   -176.60                                   
REMARK 500  1 LYS A  86      -69.91    -98.81                                   
REMARK 500  2 LYS A  13      -63.64   -101.65                                   
REMARK 500  2 THR A  19      -37.96   -135.06                                   
REMARK 500  2 THR A  28       27.40     39.47                                   
REMARK 500  2 PHE A  36       90.51    -55.55                                   
REMARK 500  2 ASN A  70       69.55   -173.29                                   
REMARK 500  2 PRO A  76      150.43    -41.12                                   
REMARK 500  2 MET A  80       95.63   -177.85                                   
REMARK 500  2 LYS A  86      -67.60   -104.61                                   
REMARK 500  3 ASP A   2       87.97   -151.64                                   
REMARK 500  3 VAL A   3      -17.28    -47.91                                   
REMARK 500  3 LYS A  13      -65.08   -101.56                                   
REMARK 500  3 THR A  19      -41.79   -137.96                                   
REMARK 500  3 VAL A  20       27.52     42.49                                   
REMARK 500  3 THR A  28       26.95     48.87                                   
REMARK 500  3 LEU A  32       30.61    -79.24                                   
REMARK 500  3 PHE A  36       92.83    -54.54                                   
REMARK 500  3 ASN A  70       65.91   -167.28                                   
REMARK 500  3 MET A  80       95.94   -175.82                                   
REMARK 500  3 PHE A  82      -71.99   -126.04                                   
REMARK 500  3 ALA A  83      109.60   -175.87                                   
REMARK 500  3 LYS A  86      -68.45    -95.35                                   
REMARK 500  4 VAL A   3      -18.63    -49.12                                   
REMARK 500  4 LYS A  13      -64.89   -101.01                                   
REMARK 500  4 THR A  19      -41.54   -139.91                                   
REMARK 500  4 THR A  28       27.45     42.73                                   
REMARK 500  4 LEU A  32       31.55    -76.97                                   
REMARK 500  4 PHE A  36       93.69    -53.03                                   
REMARK 500  4 ASN A  70       65.86   -168.16                                   
REMARK 500  4 MET A  80       95.75   -169.26                                   
REMARK 500  4 PHE A  82      -82.92   -147.96                                   
REMARK 500  4 LYS A  86      -63.73   -102.67                                   
REMARK 500  5 VAL A   3      -17.28    -49.62                                   
REMARK 500  5 LYS A  13      -64.19   -101.29                                   
REMARK 500  5 THR A  19      -37.65   -141.23                                   
REMARK 500  5 VAL A  20       29.62     42.04                                   
REMARK 500  5 LEU A  32       32.86    -80.33                                   
REMARK 500  5 PHE A  36       87.71    -52.89                                   
REMARK 500  5 THR A  40      128.77    -38.94                                   
REMARK 500  5 ASN A  70       69.11   -172.19                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     325 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                           1 HEC A 201  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 MET A  80   SD                                                     
REMARK 620 2 HEC A 201   NA   89.9                                              
REMARK 620 3 HEC A 201   NB   90.3  89.9                                        
REMARK 620 4 HEC A 201   NC   90.0 179.9  90.1                                  
REMARK 620 5 HEC A 201   ND   90.1  90.0 179.6  90.0                            
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: 1OCD   RELATED DB: PDB                                   
REMARK 900 ENTRY FOR THE SAME PROTEIN SYSTEM ENCAPSULATED WITHIN                
REMARK 900 REVERSE MICELLES INCORPORATING PSEUDOCONTACT SHIFTS                  
REMARK 900 RELATED ID: 25640   RELATED DB: BMRB                                 
DBREF  2N3B A    1   104  UNP    P00004   CYC_HORSE        2    105             
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 201      75                                                       
HETNAM     HEC HEME C                                                           
FORMUL   2  HEC    C34 H34 FE N4 O4                                             
FORMUL   3  HOH   *4(H2 O)                                                      
HELIX    1   1 ASP A    2  CYS A   14  1                                  13    
HELIX    2   2 ALA A   15  HIS A   18  5                                   4    
HELIX    3   3 THR A   49  ASN A   54  1                                   6    
HELIX    4   4 LYS A   60  GLU A   69  1                                  10    
HELIX    5   5 ASN A   70  ILE A   75  1                                   6    
HELIX    6   6 LYS A   87  GLU A  104  1                                  18    
LINK         SG  CYS A  17                 CAC HEC A 201     1555   1555  1.82  
LINK         SG  CYS A  14                 CAB HEC A 201     1555   1555  1.82  
LINK         NE2 HIS A  18                FE   HEC A 201     1555   1555  2.00  
LINK         SD  MET A  80                FE   HEC A 201     1555   1555  2.30  
SITE     1 AC1 21 LYS A  13  CYS A  14  GLN A  16  CYS A  17                    
SITE     2 AC1 21 HIS A  18  PRO A  30  LEU A  35  GLY A  41                    
SITE     3 AC1 21 PHE A  46  TYR A  48  THR A  49  ASN A  52                    
SITE     4 AC1 21 TRP A  59  TYR A  67  LEU A  68  THR A  78                    
SITE     5 AC1 21 LYS A  79  MET A  80  PHE A  82  LEU A  94                    
SITE     6 AC1 21 LEU A  98                                                     
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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