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Database: PDB
Entry: 2CCX
LinkDB: 2CCX
Original site: 2CCX 
HEADER    CARDIOTOXIN                             01-FEB-93   2CCX              
TITLE     DETERMINATION OF THE NUCLEAR MAGNETIC RESONANCE SOLUTION STRUCTURE OF 
TITLE    2 CARDIOTOXIN CTX IIB FROM NAJA MOSSAMBICA MOSSAMBICA                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CARDIOTOXIN CTX IIB;                                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: NAJA MOSSAMBICA;                                
SOURCE   3 ORGANISM_COMMON: MOZAMBIQUE COBRA;                                   
SOURCE   4 ORGANISM_TAXID: 8644                                                 
KEYWDS    CARDIOTOXIN                                                           
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    J.O'CONNELL,K.WUTHRICH                                                
REVDAT   4   09-MAR-22 2CCX    1       REMARK                                   
REVDAT   3   24-FEB-09 2CCX    1       VERSN                                    
REVDAT   2   01-APR-03 2CCX    1       JRNL                                     
REVDAT   1   31-JAN-94 2CCX    0                                                
JRNL        AUTH   J.F.O'CONNELL,P.E.BOUGIS,K.WUTHRICH                          
JRNL        TITL   DETERMINATION OF THE NUCLEAR-MAGNETIC-RESONANCE SOLUTION     
JRNL        TITL 2 STRUCTURE OF CARDIOTOXIN CTX IIB FROM NAJA MOSSAMBICA        
JRNL        TITL 3 MOSSAMBICA.                                                  
JRNL        REF    EUR.J.BIOCHEM.                V. 213   891 1993              
JRNL        REFN                   ISSN 0014-2956                               
JRNL        PMID   8504828                                                      
JRNL        DOI    10.1111/J.1432-1033.1993.TB17833.X                           
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : DIANA, FANTOM, AMBER 3.0                             
REMARK   3   AUTHORS     : GUNTERT,BRAUN,WUTHRICH (DIANA),                      
REMARK   3                 SCHAUMAN,BRAUN,WUTHRICH (FANTOM), PEARLMAN,CASE,     
REMARK   3                 CALDWELL,SIEBEL,SINGH,WEINER,KOLLMAN (AMBER)         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2CCX COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000177905.                                   
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    : 20                                 
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 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  1 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =   8.7 DEGREES          
REMARK 500  2 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =   7.8 DEGREES          
REMARK 500  3 TYR A  22   CB  -  CG  -  CD1 ANGL. DEV. =  -3.7 DEGREES          
REMARK 500  3 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =   7.7 DEGREES          
REMARK 500  4 TYR A  22   CB  -  CG  -  CD1 ANGL. DEV. =  -4.8 DEGREES          
REMARK 500  5 TYR A  22   CB  -  CG  -  CD1 ANGL. DEV. =  -4.2 DEGREES          
REMARK 500  6 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =   8.6 DEGREES          
REMARK 500  8 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =   6.9 DEGREES          
REMARK 500  9 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =  13.7 DEGREES          
REMARK 500 10 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =  15.7 DEGREES          
REMARK 500 12 TYR A  22   CB  -  CG  -  CD1 ANGL. DEV. =  -3.8 DEGREES          
REMARK 500 13 TYR A  22   CB  -  CG  -  CD2 ANGL. DEV. =   4.5 DEGREES          
REMARK 500 13 TYR A  22   CB  -  CG  -  CD1 ANGL. DEV. =  -5.7 DEGREES          
REMARK 500 13 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =   8.8 DEGREES          
REMARK 500 13 CYS A  59   CA  -  CB  -  SG  ANGL. DEV. =   8.0 DEGREES          
REMARK 500 15 CYS A  21   CA  -  CB  -  SG  ANGL. DEV. =   7.5 DEGREES          
REMARK 500 15 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =  12.6 DEGREES          
REMARK 500 16 TYR A  22   CB  -  CG  -  CD2 ANGL. DEV. =  -3.9 DEGREES          
REMARK 500 16 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =   8.4 DEGREES          
REMARK 500 17 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =  13.1 DEGREES          
REMARK 500 18 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =   9.0 DEGREES          
REMARK 500 19 CYS A  21   CA  -  CB  -  SG  ANGL. DEV. =   7.4 DEGREES          
REMARK 500 20 CYS A  54   CA  -  CB  -  SG  ANGL. DEV. =   9.4 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 LEU A   6      -94.34    -67.21                                   
REMARK 500  1 TRP A  11     -173.80     49.61                                   
REMARK 500  1 LYS A  18       58.52   -147.47                                   
REMARK 500  1 ALA A  29       67.39   -163.88                                   
REMARK 500  1 ASN A  55       87.58   -151.48                                   
REMARK 500  2 GLN A   5     -156.50    -86.63                                   
REMARK 500  2 LEU A   6      175.06    -52.65                                   
REMARK 500  2 ASN A  19       50.05   -146.01                                   
REMARK 500  2 ALA A  29       73.35   -172.27                                   
REMARK 500  2 ASN A  55       84.89   -151.03                                   
REMARK 500  3 ILE A   7      -65.30   -151.32                                   
REMARK 500  3 PHE A  10      177.98    -52.21                                   
REMARK 500  3 ALA A  29       67.34   -163.04                                   
REMARK 500  3 PRO A  33       88.41    -68.13                                   
REMARK 500  3 ARG A  36      100.32   -177.86                                   
REMARK 500  3 ASN A  55       87.99   -151.63                                   
REMARK 500  4 LEU A   6     -165.15     46.38                                   
REMARK 500  4 ALA A  29       71.02   -173.41                                   
REMARK 500  4 ARG A  36       97.32     66.98                                   
REMARK 500  4 ASN A  55       82.89   -151.94                                   
REMARK 500  4 ASN A  57      107.61    -59.07                                   
REMARK 500  5 LEU A   6     -176.29     50.51                                   
REMARK 500  5 TRP A  11     -176.93     49.03                                   
REMARK 500  5 ALA A  29       72.25   -171.24                                   
REMARK 500  5 LYS A  35      -58.39   -120.92                                   
REMARK 500  5 ARG A  36      177.13     63.14                                   
REMARK 500  5 ASN A  55       83.66   -152.23                                   
REMARK 500  6 LEU A   6     -140.23     38.38                                   
REMARK 500  6 PHE A  10       69.07    -59.66                                   
REMARK 500  6 ALA A  29       71.85   -172.72                                   
REMARK 500  6 ASN A  55       83.77   -151.10                                   
REMARK 500  7 ILE A   7      -61.41   -173.38                                   
REMARK 500  7 ASN A  19       44.49   -144.30                                   
REMARK 500  7 ALA A  29       68.24   -163.95                                   
REMARK 500  7 LYS A  35      -65.01   -128.53                                   
REMARK 500  7 ARG A  36       89.53     56.90                                   
REMARK 500  7 ASN A  55       84.26   -151.80                                   
REMARK 500  8 ILE A   7      -65.35   -155.99                                   
REMARK 500  8 TRP A  11     -173.40     46.31                                   
REMARK 500  8 ALA A  29       72.74   -171.44                                   
REMARK 500  8 ASN A  55       86.04   -151.69                                   
REMARK 500  9 LEU A   6     -158.71     47.58                                   
REMARK 500  9 ASN A  19       54.44   -144.56                                   
REMARK 500  9 ALA A  29       67.12   -165.34                                   
REMARK 500  9 PRO A  33       98.35    -68.66                                   
REMARK 500 10 ASN A  19       56.61   -145.16                                   
REMARK 500 10 ALA A  29       72.35   -175.64                                   
REMARK 500 10 VAL A  34      -73.66    -85.80                                   
REMARK 500 10 LYS A  35      -71.48   -121.43                                   
REMARK 500 10 ARG A  36      171.00     59.77                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     105 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 TYR A   51     MET A   52          1       149.58                    
REMARK 500 CYS A   59     ASN A   60          1      -128.37                    
REMARK 500 GLN A    5     LEU A    6          2       144.04                    
REMARK 500 LEU A    6     ILE A    7          2      -146.93                    
REMARK 500 GLN A    5     LEU A    6          3      -123.33                    
REMARK 500 ASN A   19     LEU A   20          4       147.55                    
REMARK 500 CYS A   59     ASN A   60          5      -136.81                    
REMARK 500 LEU A    6     ILE A    7          7      -138.97                    
REMARK 500 CYS A   59     ASN A   60          8      -146.52                    
REMARK 500 ASN A    4     GLN A    5         10       142.97                    
REMARK 500 GLN A    5     LEU A    6         10      -149.55                    
REMARK 500 ASN A   19     LEU A   20         10       149.61                    
REMARK 500 CYS A   54     ASN A   55         10       148.55                    
REMARK 500 ASN A   19     LEU A   20         11       148.88                    
REMARK 500 LEU A   20     CYS A   21         13       145.86                    
REMARK 500 TYR A   51     MET A   52         16       132.59                    
REMARK 500 PHE A   10     TRP A   11         20       126.29                    
REMARK 500 ASN A   19     LEU A   20         20       148.03                    
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  1 ARG A  36         0.10    SIDE CHAIN                              
REMARK 500  4 ARG A  36         0.15    SIDE CHAIN                              
REMARK 500 14 ARG A  36         0.17    SIDE CHAIN                              
REMARK 500 18 ARG A  27         0.08    SIDE CHAIN                              
REMARK 500 20 ARG A  36         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  1 CYS A  54        -13.67                                           
REMARK 500  3 CYS A  54        -11.88                                           
REMARK 500  7 PHE A  10        -11.04                                           
REMARK 500  7 CYS A  54        -10.05                                           
REMARK 500  8 CYS A  54        -10.29                                           
REMARK 500  9 CYS A  54        -13.58                                           
REMARK 500 10 CYS A  54        -16.25                                           
REMARK 500 13 CYS A  54        -11.31                                           
REMARK 500 15 CYS A  54        -10.80                                           
REMARK 500 17 CYS A  54        -17.52                                           
REMARK 500 18 CYS A  54        -10.40                                           
REMARK 500 20 CYS A  54        -11.11                                           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  2CCX A    1    60  UNP    P01467   CX1_NAJMO        1     60             
SEQRES   1 A   60  LEU LYS CYS ASN GLN LEU ILE PRO PRO PHE TRP LYS THR          
SEQRES   2 A   60  CYS PRO LYS GLY LYS ASN LEU CYS TYR LYS MET THR MET          
SEQRES   3 A   60  ARG ALA ALA PRO MET VAL PRO VAL LYS ARG GLY CYS ILE          
SEQRES   4 A   60  ASP VAL CYS PRO LYS SER SER LEU LEU ILE LYS TYR MET          
SEQRES   5 A   60  CYS CYS ASN THR ASN LYS CYS ASN                              
SHEET    1   A 2 LYS A   2  CYS A   3  0                                        
SHEET    2   A 2 LYS A  12  THR A  13 -1  O  LYS A  12   N  CYS A   3           
SHEET    1   B 3 LYS A  35  GLY A  37  0                                        
SHEET    2   B 3 CYS A  21  MET A  26 -1  N  TYR A  22   O  GLY A  37           
SHEET    3   B 3 ILE A  49  CYS A  54 -1  O  LYS A  50   N  THR A  25           
SSBOND   1 CYS A    3    CYS A   21                          1555   1555  2.06  
SSBOND   2 CYS A   14    CYS A   38                          1555   1555  2.09  
SSBOND   3 CYS A   42    CYS A   53                          1555   1555  2.09  
SSBOND   4 CYS A   54    CYS A   59                          1555   1555  2.11  
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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