Header list of 1wqc.pdb file
Complete list - 2 20 Bytes
HEADER TOXIN 27-SEP-04 1WQC
TITLE AN UNUSUAL FOLD FOR POTASSIUM CHANNEL BLOCKERS : NMR STRUCTURE OF
TITLE 2 THREE TOXINS FROM THE SCORPION OPISTHACANTHUS MADAGASCARIENSIS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: OMTX1;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: OPISTHACANTHUS MADAGASCARIENSIS;
SOURCE 3 ORGANISM_TAXID: 167108
KEYWDS TOXIN
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR B.CHAGOT,C.PIMENTEL,L.DAI,J.PIL,J.TYTGAT,T.NAKAJIMA,G.CORZO,H.DARBON,
AUTHOR 2 G.FERRAT
REVDAT 4 02-MAR-22 1WQC 1 REMARK
REVDAT 3 24-FEB-09 1WQC 1 VERSN
REVDAT 2 24-JAN-06 1WQC 1 JRNL
REVDAT 1 18-JAN-05 1WQC 0
JRNL AUTH B.CHAGOT,C.PIMENTEL,L.DAI,J.PIL,J.TYTGAT,T.NAKAJIMA,G.CORZO,
JRNL AUTH 2 H.DARBON,G.FERRAT
JRNL TITL AN UNUSUAL FOLD FOR POTASSIUM CHANNEL BLOCKERS: NMR
JRNL TITL 2 STRUCTURE OF THREE TOXINS FROM THE SCORPION OPISTHACANTHUS
JRNL TITL 3 MADAGASCARIENSIS
JRNL REF BIOCHEM.J. V. 388 263 2005
JRNL REFN ISSN 0264-6021
JRNL PMID 15631621
JRNL DOI 10.1042/BJ20041705
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE
REMARK 3 -KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,
REMARK 3 SIMONSON,WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1WQC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 29-SEP-04.
REMARK 100 THE DEPOSITION ID IS D_1000023879.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 283
REMARK 210 PH : 3
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; 2D TOCSY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.1, XEASY 1.3.13, DIANA
REMARK 210 2.8
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
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: 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 HIS A 11 -168.66 -172.06
REMARK 500 1 VAL A 14 -89.57 -144.69
REMARK 500 2 GLN A 9 -72.86 -78.98
REMARK 500 2 VAL A 14 -85.63 -150.57
REMARK 500 3 HIS A 11 -169.68 -162.90
REMARK 500 3 ASN A 13 -178.72 51.27
REMARK 500 3 VAL A 14 -78.86 -142.36
REMARK 500 3 PRO A 24 -159.77 -84.25
REMARK 500 3 VAL A 25 107.59 -48.52
REMARK 500 4 GLN A 10 -77.02 -70.24
REMARK 500 4 VAL A 14 -84.47 -138.66
REMARK 500 4 HIS A 23 95.70 -1.32
REMARK 500 5 GLN A 9 -76.11 -75.19
REMARK 500 5 VAL A 14 -92.78 -139.45
REMARK 500 5 HIS A 23 115.31 -8.46
REMARK 500 6 VAL A 14 -100.72 -142.44
REMARK 500 6 PRO A 24 84.59 -59.53
REMARK 500 6 VAL A 25 102.93 -50.37
REMARK 500 7 HIS A 11 -168.30 -173.08
REMARK 500 7 VAL A 14 -89.94 -140.75
REMARK 500 7 HIS A 23 100.70 -45.93
REMARK 500 8 GLN A 10 -77.62 -70.56
REMARK 500 8 HIS A 11 -164.73 -112.57
REMARK 500 8 VAL A 14 -90.60 -139.31
REMARK 500 8 HIS A 23 110.34 -8.13
REMARK 500 9 VAL A 14 -81.70 -138.98
REMARK 500 9 HIS A 23 99.32 -14.39
REMARK 500 10 HIS A 11 -169.73 -169.64
REMARK 500 10 VAL A 14 -82.33 -133.25
REMARK 500 10 VAL A 25 95.57 -48.19
REMARK 500 11 GLN A 10 -77.42 -70.30
REMARK 500 11 HIS A 11 -168.34 -101.53
REMARK 500 11 VAL A 14 -91.31 -138.86
REMARK 500 11 HIS A 23 104.56 -45.14
REMARK 500 11 VAL A 25 158.62 -49.61
REMARK 500 12 GLN A 9 -75.55 -75.53
REMARK 500 12 VAL A 14 -91.47 -139.74
REMARK 500 13 VAL A 14 -82.90 -143.52
REMARK 500 13 HIS A 23 159.59 -49.06
REMARK 500 13 PRO A 24 -158.91 -81.42
REMARK 500 14 HIS A 11 -175.30 -178.35
REMARK 500 14 VAL A 14 -93.67 -143.14
REMARK 500 14 HIS A 23 150.81 -43.76
REMARK 500 15 GLN A 10 -77.42 -70.28
REMARK 500 15 VAL A 14 -86.07 -147.44
REMARK 500 16 HIS A 11 -169.43 -174.78
REMARK 500 16 VAL A 14 -89.00 -143.94
REMARK 500 17 HIS A 11 -169.76 -173.29
REMARK 500 17 VAL A 14 -88.50 -150.58
REMARK 500 17 VAL A 25 88.23 -57.48
REMARK 500
REMARK 500 THIS ENTRY HAS 86 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1WQD RELATED DB: PDB
REMARK 900 OMTX2
REMARK 900 RELATED ID: 1WQE RELATED DB: PDB
REMARK 900 OMTX3
DBREF 1WQC A 1 26 PDB 1WQC 1WQC 1 26
SEQRES 1 A 26 ASP PRO CYS TYR GLU VAL CYS LEU GLN GLN HIS GLY ASN
SEQRES 2 A 26 VAL LYS GLU CYS GLU GLU ALA CYS LYS HIS PRO VAL GLU
HELIX 1 1 ASP A 1 HIS A 11 1 11
HELIX 2 2 VAL A 14 HIS A 23 1 10
SSBOND 1 CYS A 3 CYS A 21 1555 1555 2.03
SSBOND 2 CYS A 7 CYS A 17 1555 1555 2.03
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
Complete list - 2 20 Bytes