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