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Database: PDB
Entry: 2MP3
LinkDB: 2MP3
Original site: 2MP3 
HEADER    OXIDOREDUCTASE                          10-MAY-14   2MP3              
TITLE     TRUNCATED L126Z-SOD1 IN DPC MICELLE                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE [CU-ZN];                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 2-126;                                        
COMPND   5 SYNONYM: SUPEROXIDE DISMUTASE 1, HSOD1;                              
COMPND   6 EC: 1.15.1.1;                                                        
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: SOD1;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PET28A                                     
KEYWDS    L126Z-SOD1 MUTANT, DPC MICELLE, TRUNCATED, OXIDOREDUCTASE             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    5                                                                     
AUTHOR    L.LIM,J.SONG                                                          
REVDAT   1   20-MAY-15 2MP3    0                                                
JRNL        AUTH   L.LIM,X.LEE,J.SONG                                           
JRNL        TITL   MECHANISM FOR TRANSFORMING CYTOSOLIC SOD1 INTO INTEGRAL      
JRNL        TITL 2 MEMBRANE PROTEINS OF ORGANELLES BY ALS-CAUSING MUTATIONS     
JRNL        REF    BIOCHIM.BIOPHYS.ACTA          V.1848     1 2015              
JRNL        REFN                   ISSN 0006-3002                               
JRNL        PMID   25306968                                                     
JRNL        DOI    10.1016/J.BBAMEM.2014.10.002                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : GROMACS                                              
REMARK   3   AUTHORS     : NULL                                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: AMBER FORCE-FIELD FOR ENERGY              
REMARK   3  MINIMIZATION                                                        
REMARK   4                                                                      
REMARK   4 2MP3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 16-MAY-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB103881.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 313                                
REMARK 210  PH                             : 4                                  
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 20 MM DODECYLPHOSPHOCHOLINE        
REMARK 210                                   (DPC)-1, 400 UM [U-100% 13C; U-    
REMARK 210                                   100% 15N] PROTEIN-2, 90% H2O/10%   
REMARK 210                                   D2O                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D CBCA(CO)NH; 3D HNCACB; 3D 1H-   
REMARK 210                                   15N NOESY; 3D 1H-15N TOCSY         
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CYANA_2.1 2.1                      
REMARK 210   METHOD USED                   : MOLECULAR DYNAMICS                 
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 5                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : TARGET FUNCTION                    
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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-5                                                         
REMARK 465     RES C SSSEQI                                                     
REMARK 465     GLY A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     HIS A     0                                                      
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 THR A   2      -38.28    178.92                                   
REMARK 500  1 LYS A   3       24.12   -167.57                                   
REMARK 500  1 CYS A   6       79.49   -176.16                                   
REMARK 500  1 VAL A   7       57.95     35.21                                   
REMARK 500  1 ASN A  26      -38.30   -141.61                                   
REMARK 500  1 PRO A  28        9.90    -69.72                                   
REMARK 500  1 HIS A  46      -63.58    -96.63                                   
REMARK 500  1 ASP A  52       60.89   -151.68                                   
REMARK 500  1 ASN A  53      -72.80     68.96                                   
REMARK 500  1 THR A  54       22.80   -159.84                                   
REMARK 500  1 THR A  58       24.93   -165.98                                   
REMARK 500  1 SER A  59      -36.39   -171.87                                   
REMARK 500  1 PRO A  62       79.18    -69.78                                   
REMARK 500  1 HIS A  63      128.69   -178.80                                   
REMARK 500  1 ASN A  65       80.94   -163.42                                   
REMARK 500  1 LEU A  67       41.51   -151.70                                   
REMARK 500  1 ARG A  69      -31.19    179.98                                   
REMARK 500  1 LYS A  70       52.17     73.75                                   
REMARK 500  1 HIS A  71      101.73     55.67                                   
REMARK 500  1 PRO A  74     -170.95    -69.79                                   
REMARK 500  1 LYS A  75      152.56     65.39                                   
REMARK 500  1 GLU A  77      -41.15   -171.27                                   
REMARK 500  1 VAL A  81       37.63   -167.05                                   
REMARK 500  1 LEU A  84       28.87   -170.04                                   
REMARK 500  1 THR A  88      -42.15   -139.34                                   
REMARK 500  1 LYS A  91      -77.07   -120.04                                   
REMARK 500  1 ASP A  96      -27.21   -177.86                                   
REMARK 500  1 SER A  98      -43.18   -140.94                                   
REMARK 500  1 ALA A 123      -32.32    179.87                                   
REMARK 500  2 THR A   2      -32.86    179.09                                   
REMARK 500  2 LYS A   3       31.56    179.73                                   
REMARK 500  2 CYS A   6       77.54   -177.67                                   
REMARK 500  2 VAL A   7       55.66     39.68                                   
REMARK 500  2 ASN A  26      -35.52   -173.63                                   
REMARK 500  2 PRO A  28       45.44    -69.96                                   
REMARK 500  2 VAL A  29      -41.02   -142.19                                   
REMARK 500  2 PHE A  45      -30.56   -172.62                                   
REMARK 500  2 PHE A  50       33.09   -163.24                                   
REMARK 500  2 ASP A  52       52.63   -163.49                                   
REMARK 500  2 ASN A  53      -69.23     72.39                                   
REMARK 500  2 THR A  54       21.58   -159.25                                   
REMARK 500  2 ALA A  55       29.98     49.42                                   
REMARK 500  2 THR A  58       24.57   -165.80                                   
REMARK 500  2 SER A  59      -35.73   -171.88                                   
REMARK 500  2 PRO A  62     -167.80    -69.77                                   
REMARK 500  2 PRO A  66       48.09    -69.84                                   
REMARK 500  2 LEU A  67       27.03    179.86                                   
REMARK 500  2 SER A  68       29.90   -163.63                                   
REMARK 500  2 ARG A  69      -36.85   -172.20                                   
REMARK 500  2 LYS A  75      163.35     64.91                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     150 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 19962   RELATED DB: BMRB                                 
DBREF  2MP3 A    1   125  UNP    P00441   SODC_HUMAN       2    126             
SEQADV 2MP3 GLY A   -6  UNP  P00441              EXPRESSION TAG                 
SEQADV 2MP3 HIS A   -5  UNP  P00441              EXPRESSION TAG                 
SEQADV 2MP3 HIS A   -4  UNP  P00441              EXPRESSION TAG                 
SEQADV 2MP3 HIS A   -3  UNP  P00441              EXPRESSION TAG                 
SEQADV 2MP3 HIS A   -2  UNP  P00441              EXPRESSION TAG                 
SEQADV 2MP3 HIS A   -1  UNP  P00441              EXPRESSION TAG                 
SEQADV 2MP3 HIS A    0  UNP  P00441              EXPRESSION TAG                 
SEQRES   1 A  132  GLY HIS HIS HIS HIS HIS HIS ALA THR LYS ALA VAL CYS          
SEQRES   2 A  132  VAL LEU LYS GLY ASP GLY PRO VAL GLN GLY ILE ILE ASN          
SEQRES   3 A  132  PHE GLU GLN LYS GLU SER ASN GLY PRO VAL LYS VAL TRP          
SEQRES   4 A  132  GLY SER ILE LYS GLY LEU THR GLU GLY LEU HIS GLY PHE          
SEQRES   5 A  132  HIS VAL HIS GLU PHE GLY ASP ASN THR ALA GLY CYS THR          
SEQRES   6 A  132  SER ALA GLY PRO HIS PHE ASN PRO LEU SER ARG LYS HIS          
SEQRES   7 A  132  GLY GLY PRO LYS ASP GLU GLU ARG HIS VAL GLY ASP LEU          
SEQRES   8 A  132  GLY ASN VAL THR ALA ASP LYS ASP GLY VAL ALA ASP VAL          
SEQRES   9 A  132  SER ILE GLU ASP SER VAL ILE SER LEU SER GLY ASP HIS          
SEQRES  10 A  132  CYS ILE ILE GLY ARG THR LEU VAL VAL HIS GLU LYS ALA          
SEQRES  11 A  132  ASP ASP                                                      
HELIX    1   1 GLN A   15  GLU A   24  1                                  10    
HELIX    2   2 ASN A   26  VAL A   31  1                                   6    
HELIX    3   3 GLY A   37  LEU A   42  1                                   6    
HELIX    4   4 LYS A   91  ASP A   96  1                                   6    
HELIX    5   5 SER A   98  ASP A  109  1                                  12    
HELIX    6   6 ILE A  113  HIS A  120  1                                   8    
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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