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Database: PDB
Entry: 1TXA
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Original site: 1TXA 
HEADER    NEUROTOXIN                              20-JUL-96   1TXA              
TITLE     SOLUTION NMR STRUCTURE OF TOXIN B, A LONG NEUROTOXIN FROM THE VENOM OF
TITLE    2 THE KING COBRA, MINIMIZED AVERAGE STRUCTURE                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TOXIN B;                                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: LONG NEUROTOXIN                                             
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: OPHIOPHAGUS HANNAH;                             
SOURCE   3 ORGANISM_COMMON: KING COBRA;                                         
SOURCE   4 ORGANISM_TAXID: 8665                                                 
KEYWDS    VENOM, NEUROTOXIN, MULTIGENE FAMILY, TOXIN B                          
EXPDTA    SOLUTION NMR                                                          
AUTHOR    S.-S.PENG,T.K.S.KUMAR,G.JAYARAMAN,C.-C.CHANG,C.YU                     
REVDAT   4   29-NOV-17 1TXA    1       REMARK HELIX                             
REVDAT   3   24-FEB-09 1TXA    1       VERSN                                    
REVDAT   2   01-APR-03 1TXA    1       JRNL                                     
REVDAT   1   15-OCT-97 1TXA    0                                                
JRNL        AUTH   S.S.PENG,T.K.KUMAR,G.JAYARAMAN,C.C.CHANG,C.YU                
JRNL        TITL   SOLUTION STRUCTURE OF TOXIN B, A LONG NEUROTOXIN FROM THE    
JRNL        TITL 2 VENOM OF THE KING COBRA (OPHIOPHAGUS HANNAH).                
JRNL        REF    J.BIOL.CHEM.                  V. 272  7817 1997              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   9065446                                                      
JRNL        DOI    10.1074/JBC.272.12.7817                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR                                               
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1TXA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000176876.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : NULL                               
REMARK 210  PH                             : NULL                               
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NULL                               
REMARK 210  SPECTROMETER FIELD STRENGTH    : NULL                               
REMARK 210  SPECTROMETER MODEL             : NULL                               
REMARK 210  SPECTROMETER MANUFACTURER      : NULL                               
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : NULL                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
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 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: 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    HIS A  73   C     HIS A  73   O       2.282                       
REMARK 500    HIS A  73   C     HIS A  73   OXT     1.346                       
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    TYR A   4   CB  -  CA  -  C   ANGL. DEV. = -15.6 DEGREES          
REMARK 500    TYR A   4   CA  -  CB  -  CG  ANGL. DEV. =  16.4 DEGREES          
REMARK 500    TYR A   4   CB  -  CG  -  CD2 ANGL. DEV. = -12.2 DEGREES          
REMARK 500    TYR A   4   CB  -  CG  -  CD1 ANGL. DEV. =   6.5 DEGREES          
REMARK 500    TYR A   4   CG  -  CD1 -  CE1 ANGL. DEV. =  -6.1 DEGREES          
REMARK 500    ASP A   8   CA  -  C   -  N   ANGL. DEV. = -13.7 DEGREES          
REMARK 500    ALA A   9   N   -  CA  -  CB  ANGL. DEV. =  -8.9 DEGREES          
REMARK 500    SER A  11   N   -  CA  -  CB  ANGL. DEV. =  -9.9 DEGREES          
REMARK 500    GLY A  17   CA  -  C   -  N   ANGL. DEV. = -17.8 DEGREES          
REMARK 500    GLN A  18   CB  -  CG  -  CD  ANGL. DEV. =  16.6 DEGREES          
REMARK 500    THR A  25   CA  -  CB  -  CG2 ANGL. DEV. = -15.9 DEGREES          
REMARK 500    CYS A  27   CA  -  CB  -  SG  ANGL. DEV. =  12.8 DEGREES          
REMARK 500    ARG A  34   NH1 -  CZ  -  NH2 ANGL. DEV. =   6.8 DEGREES          
REMARK 500    ARG A  34   NE  -  CZ  -  NH2 ANGL. DEV. =  -5.9 DEGREES          
REMARK 500    LYS A  36   N   -  CA  -  CB  ANGL. DEV. = -11.1 DEGREES          
REMARK 500    ARG A  37   CB  -  CA  -  C   ANGL. DEV. =  12.6 DEGREES          
REMARK 500    ARG A  37   NE  -  CZ  -  NH2 ANGL. DEV. =  -7.3 DEGREES          
REMARK 500    ILE A  38   CB  -  CG1 -  CD1 ANGL. DEV. =  16.8 DEGREES          
REMARK 500    ALA A  43   CB  -  CA  -  C   ANGL. DEV. = -10.7 DEGREES          
REMARK 500    ALA A  43   N   -  CA  -  CB  ANGL. DEV. =  -8.7 DEGREES          
REMARK 500    ALA A  43   CA  -  C   -  N   ANGL. DEV. = -15.6 DEGREES          
REMARK 500    THR A  45   OG1 -  CB  -  CG2 ANGL. DEV. = -16.9 DEGREES          
REMARK 500    THR A  45   CA  -  CB  -  OG1 ANGL. DEV. =  18.5 DEGREES          
REMARK 500    LYS A  50   N   -  CA  -  CB  ANGL. DEV. =  12.5 DEGREES          
REMARK 500    LYS A  50   CD  -  CE  -  NZ  ANGL. DEV. = -25.5 DEGREES          
REMARK 500    CYS A  63   CA  -  C   -  N   ANGL. DEV. = -15.0 DEGREES          
REMARK 500    ASN A  64   C   -  N   -  CA  ANGL. DEV. =  18.6 DEGREES          
REMARK 500    ASN A  64   N   -  CA  -  CB  ANGL. DEV. = -15.2 DEGREES          
REMARK 500    ASN A  64   N   -  CA  -  C   ANGL. DEV. =  23.8 DEGREES          
REMARK 500    PHE A  66   C   -  N   -  CA  ANGL. DEV. =  15.6 DEGREES          
REMARK 500    PHE A  66   N   -  CA  -  CB  ANGL. DEV. =  32.4 DEGREES          
REMARK 500    PHE A  66   CB  -  CG  -  CD1 ANGL. DEV. =  -6.2 DEGREES          
REMARK 500    THR A  68   N   -  CA  -  CB  ANGL. DEV. =  14.0 DEGREES          
REMARK 500    THR A  68   CA  -  C   -  N   ANGL. DEV. = -18.2 DEGREES          
REMARK 500    TRP A  69   C   -  N   -  CA  ANGL. DEV. = -15.7 DEGREES          
REMARK 500    TRP A  69   CA  -  CB  -  CG  ANGL. DEV. = -16.7 DEGREES          
REMARK 500    TRP A  69   NE1 -  CE2 -  CZ2 ANGL. DEV. =   7.2 DEGREES          
REMARK 500    LYS A  70   N   -  CA  -  CB  ANGL. DEV. = -13.8 DEGREES          
REMARK 500    ARG A  71   CB  -  CA  -  C   ANGL. DEV. = -14.5 DEGREES          
REMARK 500    ARG A  71   N   -  CA  -  CB  ANGL. DEV. = -11.9 DEGREES          
REMARK 500    ARG A  71   CA  -  CB  -  CG  ANGL. DEV. = -14.2 DEGREES          
REMARK 500    ARG A  71   NE  -  CZ  -  NH2 ANGL. DEV. =  -6.0 DEGREES          
REMARK 500    LYS A  72   CD  -  CE  -  NZ  ANGL. DEV. = -13.8 DEGREES          
REMARK 500    LYS A  72   CA  -  C   -  N   ANGL. DEV. = -16.6 DEGREES          
REMARK 500    HIS A  73   CA  -  CB  -  CG  ANGL. DEV. = -10.3 DEGREES          
REMARK 500    HIS A  73   CE1 -  NE2 -  CD2 ANGL. DEV. =   4.3 DEGREES          
REMARK 500    HIS A  73   CA  -  C   -  O   ANGL. DEV. = -36.0 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    LYS A   2     -154.65   -152.31                                   
REMARK 500    CYS A   3     -119.72   -107.95                                   
REMARK 500    TYR A   4     -161.70    123.80                                   
REMARK 500    THR A   6      105.95    -30.20                                   
REMARK 500    ASP A   8      -53.08   -162.66                                   
REMARK 500    ALA A   9     -159.07   -115.05                                   
REMARK 500    CYS A  14       84.62     65.59                                   
REMARK 500    ASP A  16      -77.76     24.78                                   
REMARK 500    GLN A  18       -0.98   -177.64                                   
REMARK 500    ASP A  19     -122.67   -133.17                                   
REMARK 500    THR A  25     -131.52   -142.87                                   
REMARK 500    TRP A  26      -87.04   -136.33                                   
REMARK 500    SER A  32       35.27   -147.81                                   
REMARK 500    SER A  33       29.54    -76.18                                   
REMARK 500    ARG A  34        6.90   -151.22                                   
REMARK 500    LYS A  36     -149.30   -174.41                                   
REMARK 500    ARG A  37      -30.30    160.30                                   
REMARK 500    ALA A  43      177.96    -30.92                                   
REMARK 500    ALA A  44       29.43   -177.90                                   
REMARK 500    THR A  45      125.30    117.76                                   
REMARK 500    PRO A  47     -145.30    -85.44                                   
REMARK 500    LYS A  48       62.97   -150.75                                   
REMARK 500    PRO A  51      -97.66    -77.65                                   
REMARK 500    THR A  60     -139.42    124.92                                   
REMARK 500    ASP A  61      -91.84   -129.51                                   
REMARK 500    CYS A  63     -106.90     43.58                                   
REMARK 500    ASN A  64      106.26     -4.78                                   
REMARK 500    PHE A  66       72.68    -59.70                                   
REMARK 500    THR A  68      142.17     28.76                                   
REMARK 500    TRP A  69      -61.86   -131.58                                   
REMARK 500    LYS A  70      -12.60   -150.83                                   
REMARK 500    ARG A  71        1.68    171.45                                   
REMARK 500    LYS A  72       75.07     69.11                                   
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 VAL A    5     THR A    6                 -146.52                    
REMARK 500 GLY A   17     GLN A   18                  -90.07                    
REMARK 500 GLN A   18     ASP A   19                 -130.58                    
REMARK 500 GLY A   35     LYS A   36                 -118.94                    
REMARK 500 ARG A   37     ILE A   38                 -110.80                    
REMARK 500 PRO A   65     PHE A   66                 -122.78                    
REMARK 500 THR A   68     TRP A   69                 -135.11                    
REMARK 500 ARG A   71     LYS A   72                 -139.63                    
REMARK 500 LYS A   72     HIS A   73                   88.40                    
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    TYR A   4         0.22    SIDE CHAIN                              
REMARK 500    ARG A  34         0.14    SIDE CHAIN                              
REMARK 500    ARG A  37         0.17    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    GLY A  17         10.45                                           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1TXB   RELATED DB: PDB                                   
DBREF  1TXA A    1    73  UNP    P01386   NXL2_OPHHA       1     73             
SEQRES   1 A   73  THR LYS CYS TYR VAL THR PRO ASP ALA THR SER GLN THR          
SEQRES   2 A   73  CYS PRO ASP GLY GLN ASP ILE CYS TYR THR LYS THR TRP          
SEQRES   3 A   73  CYS ASP GLY PHE CYS SER SER ARG GLY LYS ARG ILE ASP          
SEQRES   4 A   73  LEU GLY CYS ALA ALA THR CYS PRO LYS VAL LYS PRO GLY          
SEQRES   5 A   73  VAL ASP ILE LYS CYS CYS SER THR ASP ASN CYS ASN PRO          
SEQRES   6 A   73  PHE PRO THR TRP LYS ARG LYS HIS                              
HELIX    1   1 PHE A   30  ARG A   34  1NASCENT HELIX                      5    
SHEET    1   1 2 CYS A   3  TYR A   4  0                                        
SHEET    2   1 2 GLN A  12  THR A  13 -1                                        
SHEET    1   2 3 ILE A  38  ALA A  44  0                                        
SHEET    2   2 3 ILE A  20  THR A  25 -1                                        
SHEET    3   2 3 ASP A  54  SER A  59 -1                                        
SSBOND   1 CYS A    3    CYS A   21                          1555   1555  2.00  
SSBOND   2 CYS A   14    CYS A   42                          1555   1555  2.03  
SSBOND   3 CYS A   27    CYS A   31                          1555   1555  2.04  
SSBOND   4 CYS A   46    CYS A   57                          1555   1555  1.99  
SSBOND   5 CYS A   58    CYS A   63                          1555   1555  1.99  
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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