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Database: PDB
Entry: 2NAM
LinkDB: 2NAM
Original site: 2NAM 
HEADER    METAL BINDING PROTEIN                   06-JAN-16   2NAM              
TITLE     FULL-LENGTH WT SOD1 IN DPC MICELLE                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE [CU-ZN];                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: SUPEROXIDE DISMUTASE 1, HSOD1;                              
COMPND   5 EC: 1.15.1.1;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 STRAIN: BL21;                                                        
SOURCE   6 VARIANT: DE3;                                                        
SOURCE   7 GENE: SOD1;                                                          
SOURCE   8 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   9 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PET-28A                                    
KEYWDS    SUPEROXIDE DISMUTASE 1, DPC MICELLE, FULL LENGTH SOD1, PHOSPHOLIPID   
KEYWDS   2 INTERACTION, METAL BINDING PROTEIN                                   
EXPDTA    SOLUTION NMR                                                          
NUMMDL    5                                                                     
AUTHOR    L.LIM,J.SONG                                                          
REVDAT   1   14-DEC-16 2NAM    0                                                
JRNL        AUTH   L.LIM,J.SONG                                                 
JRNL        TITL   SALS-LINKED WT-SOD1 ADOPTS A HIGHLY SIMILAR HELICAL          
JRNL        TITL 2 CONFORMATION AS FALS-CAUSING L126Z-SOD1 IN A MEMBRANE        
JRNL        TITL 3 ENVIRONMENT                                                  
JRNL        REF    BIOCHIM.BIOPHYS.ACTA          V.1858  2223 2016              
JRNL        REFN                   ISSN 0006-3002                               
JRNL        PMID   27378311                                                     
JRNL        DOI    10.1016/J.BBAMEM.2016.06.027                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : GROMACS 4.5.3                                        
REMARK   3   AUTHORS     : DAVID VAN DER SPOEL, AND ERIK LINDAHL                
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: FORCEFIELD ENERGY MINIMIZATION USING      
REMARK   3  AMBER99SB-IDLN                                                      
REMARK   4                                                                      
REMARK   4 2NAM COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 13-JAN-16.                  
REMARK 100 THE RCSB ID CODE IS RCSB104629.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 313                                
REMARK 210  PH                             : 4                                  
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 20 MM DPC-1, 0.4 MM [U-13C; U-     
REMARK 210                                   15N] ENTITY-2, 90% H2O/10% D2O     
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D HNCACB; 3D 1H-15N NOESY; 3D     
REMARK 210                                   1H-15N TOCSY; 3D CBCA(CO)NH; 2D    
REMARK 210                                   1H-15N HSQC                        
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                            
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 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     MET A    -7                                                      
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: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500  1 GLN A 153   C     GLN A 153   O      -0.229                       
REMARK 500  2 GLN A 153   C     GLN A 153   O      -0.229                       
REMARK 500  3 GLN A 153   C     GLN A 153   O      -0.228                       
REMARK 500  4 GLN A 153   C     GLN A 153   O      -0.230                       
REMARK 500  5 GLN A 153   C     GLN A 153   O      -0.228                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500  2 ARG A 143   NE  -  CZ  -  NH1 ANGL. DEV. =   3.4 DEGREES          
REMARK 500  3 ARG A 143   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
REMARK 500  5 ARG A  69   NE  -  CZ  -  NH1 ANGL. DEV. =   4.1 DEGREES          
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 PHE A  45      -44.83   -134.11                                   
REMARK 500  1 PHE A  50      -30.31    173.99                                   
REMARK 500  1 ASN A  53      -40.80   -152.61                                   
REMARK 500  1 THR A  54      -71.81     56.86                                   
REMARK 500  1 CYS A  57      -57.25     60.16                                   
REMARK 500  1 THR A  58      -35.21   -169.41                                   
REMARK 500  1 ALA A  60      -32.97     60.34                                   
REMARK 500  1 HIS A  63      -34.00   -171.85                                   
REMARK 500  1 LEU A  67       19.30   -159.54                                   
REMARK 500  1 SER A  68      -56.95   -151.83                                   
REMARK 500  1 ARG A  69        2.36    -64.80                                   
REMARK 500  1 LYS A  75      -36.15     78.10                                   
REMARK 500  1 ASP A  76       30.29    -95.60                                   
REMARK 500  1 GLU A  77      -75.61   -138.68                                   
REMARK 500  1 HIS A  80      -65.61   -122.66                                   
REMARK 500  1 LEU A  84      -67.23   -101.46                                   
REMARK 500  1 ASP A  92      -45.00   -142.28                                   
REMARK 500  1 LYS A 128      -29.66   -144.92                                   
REMARK 500  1 GLU A 132      -34.68   -144.83                                   
REMARK 500  1 THR A 135      -10.06     56.30                                   
REMARK 500  1 ASN A 139      -32.36    179.48                                   
REMARK 500  2 ALA A   4      -61.81    -92.12                                   
REMARK 500  2 LYS A   9       24.46   -146.28                                   
REMARK 500  2 ASP A  11       34.40    -83.32                                   
REMARK 500  2 PHE A  45      -50.75   -128.66                                   
REMARK 500  2 PHE A  50      -27.82     63.05                                   
REMARK 500  2 ASN A  53      -90.32   -121.57                                   
REMARK 500  2 THR A  54      -56.82   -167.03                                   
REMARK 500  2 ALA A  55      -30.98   -146.84                                   
REMARK 500  2 CYS A  57      -49.79     63.72                                   
REMARK 500  2 THR A  58      -30.09   -173.77                                   
REMARK 500  2 ALA A  60      -40.88     61.04                                   
REMARK 500  2 HIS A  63       30.98    -91.11                                   
REMARK 500  2 PHE A  64       90.38     56.00                                   
REMARK 500  2 ARG A  69       16.90     52.35                                   
REMARK 500  2 LYS A  75      -12.24     54.59                                   
REMARK 500  2 GLU A  77      -81.51    -94.25                                   
REMARK 500  2 HIS A  80        5.38   -165.73                                   
REMARK 500  2 ASP A  83      -62.38   -106.74                                   
REMARK 500  2 GLU A 121        5.27    -68.60                                   
REMARK 500  2 ALA A 123      -33.03   -135.34                                   
REMARK 500  2 ASP A 125      -87.36   -132.57                                   
REMARK 500  2 LYS A 128      -28.16   -159.23                                   
REMARK 500  2 SER A 134      -80.65   -142.59                                   
REMARK 500  2 SER A 142       47.30    -78.54                                   
REMARK 500  3 LYS A   3      -52.05   -169.10                                   
REMARK 500  3 VAL A   7      -74.67    -77.02                                   
REMARK 500  3 LEU A   8        5.06    -60.29                                   
REMARK 500  3 LYS A   9       13.83   -142.26                                   
REMARK 500  3 HIS A  48      -62.20    -93.73                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     132 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 HIS A   71     GLY A   72          3      -149.07                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 25942   RELATED DB: BMRB                                 
DBREF  2NAM A    1   153  UNP    P00441   SODC_HUMAN       2    154             
SEQADV 2NAM MET A   -7  UNP  P00441              EXPRESSION TAG                 
SEQADV 2NAM GLY A   -6  UNP  P00441              EXPRESSION TAG                 
SEQADV 2NAM HIS A   -5  UNP  P00441              EXPRESSION TAG                 
SEQADV 2NAM HIS A   -4  UNP  P00441              EXPRESSION TAG                 
SEQADV 2NAM HIS A   -3  UNP  P00441              EXPRESSION TAG                 
SEQADV 2NAM HIS A   -2  UNP  P00441              EXPRESSION TAG                 
SEQADV 2NAM HIS A   -1  UNP  P00441              EXPRESSION TAG                 
SEQADV 2NAM HIS A    0  UNP  P00441              EXPRESSION TAG                 
SEQRES   1 A  161  MET GLY HIS HIS HIS HIS HIS HIS ALA THR LYS ALA VAL          
SEQRES   2 A  161  CYS VAL LEU LYS GLY ASP GLY PRO VAL GLN GLY ILE ILE          
SEQRES   3 A  161  ASN PHE GLU GLN LYS GLU SER ASN GLY PRO VAL LYS VAL          
SEQRES   4 A  161  TRP GLY SER ILE LYS GLY LEU THR GLU GLY LEU HIS GLY          
SEQRES   5 A  161  PHE HIS VAL HIS GLU PHE GLY ASP ASN THR ALA GLY CYS          
SEQRES   6 A  161  THR SER ALA GLY PRO HIS PHE ASN PRO LEU SER ARG LYS          
SEQRES   7 A  161  HIS GLY GLY PRO LYS ASP GLU GLU ARG HIS VAL GLY ASP          
SEQRES   8 A  161  LEU GLY ASN VAL THR ALA ASP LYS ASP GLY VAL ALA ASP          
SEQRES   9 A  161  VAL SER ILE GLU ASP SER VAL ILE SER LEU SER GLY ASP          
SEQRES  10 A  161  HIS CYS ILE ILE GLY ARG THR LEU VAL VAL HIS GLU LYS          
SEQRES  11 A  161  ALA ASP ASP LEU GLY LYS GLY GLY ASN GLU GLU SER THR          
SEQRES  12 A  161  LYS THR GLY ASN ALA GLY SER ARG LEU ALA CYS GLY VAL          
SEQRES  13 A  161  ILE GLY ILE ALA GLN                                          
HELIX    1   1 ALA A    4  LYS A    9  1                                   6    
HELIX    2   2 GLN A   15  SER A   25  1                                  11    
HELIX    3   3 GLY A   27  PHE A   45  1                                  19    
HELIX    4   4 LEU A   84  ASP A   92  1                                   9    
HELIX    5   5 ASP A   96  CYS A  111  1                                  16    
HELIX    6   6 ILE A  113  VAL A  118  1                                   6    
HELIX    7   7 VAL A  119  ASP A  124  1                                   6    
CRYST1   34.442  110.294   61.804  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      0.029034  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.009067  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016180        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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