Header list of 1chv.pdb file
Complete list - 20 201 Bytes
HEADER TOXIN 30-MAR-99 1CHV
TITLE ELUCIDATION OF THE SOLUTION STRUCTURE OF CARDIOTOXIN ANALOGUE V FROM
TITLE 2 THE TAIWAN COBRA (NAJA NAJA ATRA) VENOM
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEIN (CARDIOTOXIN ANALOGUE V);
COMPND 3 CHAIN: S
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA;
SOURCE 3 ORGANISM_COMMON: CHINESE COBRA;
SOURCE 4 ORGANISM_TAXID: 8656;
SOURCE 5 OTHER_DETAILS: CTX V OBTAINED FROM THE SNAKE (NAJA NAJA ATRA) VENOM
KEYWDS CARDIOTOXINS, CYTOTOXINS, TOXIN
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR G.JAYARAMAN,T.K.S.KUMAR,C.C.TSAI,C.YU
REVDAT 4 20-NOV-19 1CHV 1 JRNL REMARK
REVDAT 3 24-FEB-09 1CHV 1 VERSN
REVDAT 2 29-MAR-05 1CHV 1 JRNL
REVDAT 1 30-MAR-00 1CHV 0
JRNL AUTH G.JAYARAMAN,T.K.S.KUMAR,C.C.TSAI,S.H.CHOU,C.L.HO,C.YU
JRNL TITL ELUCIDATION OF THE SOLUTION STRUCTURE OF CARDIOTOXIN
JRNL TITL 2 ANALOGUE V FROM THE TAIWAN COBRA (NAJA NAJA
JRNL TITL 3 ATRA)--IDENTIFICATION OF STRUCTURAL FEATURES IMPORTANT FOR
JRNL TITL 4 THE LETHAL ACTION OF SNAKE VENOM CARDIOTOXINS
JRNL REF PROTEIN SCI. V. 9 637 2000
JRNL REFN ISSN 0961-8368
JRNL PMID 10794406
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH T.SIVARAMAN,T.K.KUMAR,P.W.YANG,C.YU
REMARK 1 TITL CARDIOTOXIN-LIKE BASIC PROTEIN (CLBP) FROM NAJA NAJA ATRA IS
REMARK 1 TITL 2 NOT A CARDIOTOXIN.
REMARK 1 REF TOXICON V. 35 1367 1997
REMARK 1 REFN ISSN 0041-0101
REMARK 1 PMID 9403962
REMARK 1 DOI 10.1016/S0041-0101(96)00205-X
REMARK 1 REFERENCE 2
REMARK 1 AUTH T.K.KUMAR,G.JAYARAMAN,C.S.LEE,A.I.ARUNKUMAR,T.SIVARAMAN,
REMARK 1 AUTH 2 D.SAMUEL,C.YU
REMARK 1 TITL SNAKE VENOM CARDIOTOXINS-STRUCTURE, DYNAMICS, FUNCTION AND
REMARK 1 TITL 2 FOLDING.
REMARK 1 REF J.BIOMOL.STRUCT.DYN. V. 15 431 1997
REMARK 1 REFN ISSN 0739-1102
REMARK 1 PMID 9439993
REMARK 1 DOI 10.1080/07391102.1997.10508957
REMARK 1 REFERENCE 3
REMARK 1 AUTH S.H.CHIOU,C.C.HUNG,H.C.HUANG,S.T.CHEN,K.T.WANG,C.C.YANG
REMARK 1 TITL SEQUENCE COMPARISON AND COMPUTER MODELLING OF CARDIOTOXINS
REMARK 1 TITL 2 AND COBROTOXIN ISOLATED FROM TAIWAN COBRA.
REMARK 1 REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 206 22 1995
REMARK 1 REFN ISSN 0006-291X
REMARK 1 PMID 7818523
REMARK 1 DOI 10.1006/BBRC.1995.1004
REMARK 1 REFERENCE 4
REMARK 1 AUTH M.TAKECHI,Y.TANAKA,K.HAYASHI
REMARK 1 TITL AMINO ACID SEQUENCE OF A CARDIOTOXIN-LIKE BASIC POLYPEPTIDE
REMARK 1 TITL 2 (CLBP) WITH LOW CYTOTOXIC ACTIVITY ISOLATED FROM THE VENOM
REMARK 1 TITL 3 OF THE FORMOSAN COBRA (NAJA NAJA ATRA).
REMARK 1 REF BIOCHEM.INT. V. 11 795 1985
REMARK 1 REFN ISSN 0158-5231
REMARK 1 PMID 4091854
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : NILGES,KUSEWSKI,BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINE.INP
REMARK 4
REMARK 4 1CHV COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 31-MAR-99.
REMARK 100 THE DEPOSITION ID IS D_1000000756.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 3.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : 90% H2O AND 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; TOCSY; NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DMX600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: MEAN STRUCTURE. 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: S
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 TYR S 11 CB - CG - CD1 ANGL. DEV. = 5.5 DEGREES
REMARK 500 ALA S 16 CB - CA - C ANGL. DEV. = 10.0 DEGREES
REMARK 500 TYR S 22 CB - CG - CD2 ANGL. DEV. = 3.9 DEGREES
REMARK 500 ARG S 36 NH1 - CZ - NH2 ANGL. DEV. = 6.9 DEGREES
REMARK 500 ARG S 36 NE - CZ - NH1 ANGL. DEV. = -4.0 DEGREES
REMARK 500 VAL S 41 CB - CA - C ANGL. DEV. = 12.3 DEGREES
REMARK 500 LYS S 50 CB - CA - C ANGL. DEV. = 13.7 DEGREES
REMARK 500 TYR S 51 CB - CG - CD2 ANGL. DEV. = -3.9 DEGREES
REMARK 500 ASP S 57 CB - CG - OD2 ANGL. DEV. = 5.6 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 LEU S 6 -138.31 64.24
REMARK 500 VAL S 7 -60.55 -132.41
REMARK 500 TYR S 11 110.57 45.11
REMARK 500 ALA S 16 -144.04 80.60
REMARK 500 ASN S 19 -65.43 -107.53
REMARK 500 LYS S 23 139.39 -177.42
REMARK 500 MET S 24 99.35 -67.09
REMARK 500 MET S 31 99.11 -66.13
REMARK 500 PRO S 33 106.97 -52.71
REMARK 500 VAL S 34 -107.54 -63.50
REMARK 500 ILE S 39 -102.79 -178.92
REMARK 500 ASP S 40 -32.35 -179.25
REMARK 500 CYS S 42 -59.97 -129.62
REMARK 500 PRO S 43 -128.07 -87.69
REMARK 500 LYS S 44 -158.12 50.55
REMARK 500 SER S 46 -83.79 -85.91
REMARK 500 LEU S 47 -88.07 -175.18
REMARK 500 VAL S 49 87.22 -151.98
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 LYS S 2 CYS S 3 -147.46
REMARK 500 LYS S 5 LEU S 6 -147.30
REMARK 500 LYS S 18 ASN S 19 -137.50
REMARK 500 VAL S 49 LYS S 50 149.62
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 S 22 0.09 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1CHV S 1 60 UNP P07525 CX5T_NAJAT 1 60
SEQRES 1 S 60 LEU LYS CYS ASN LYS LEU VAL PRO LEU PHE TYR LYS THR
SEQRES 2 S 60 CYS PRO ALA GLY LYS ASN LEU CYS TYR LYS MET PHE MET
SEQRES 3 S 60 VAL SER ASN LYS MET VAL PRO VAL LYS ARG GLY CYS ILE
SEQRES 4 S 60 ASP VAL CYS PRO LYS SER SER LEU LEU VAL LYS TYR VAL
SEQRES 5 S 60 CYS CYS ASN THR ASP ARG CYS ASN
SHEET 1 A 3 VAL S 32 CYS S 38 0
SHEET 2 A 3 CYS S 21 MET S 26 -1 O TYR S 22 N GLY S 37
SHEET 3 A 3 LYS S 50 TYR S 51 -1 O LYS S 50 N PHE S 25
SSBOND 1 CYS S 3 CYS S 21 1555 1555 2.12
SSBOND 2 CYS S 14 CYS S 38 1555 1555 2.11
SSBOND 3 CYS S 42 CYS S 53 1555 1555 2.04
SSBOND 4 CYS S 54 CYS S 59 1555 1555 2.01
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
Complete list - 20 201 Bytes