Header list of 1c56.pdb file
Complete list - 16 202 Bytes
HEADER TOXIN 25-OCT-99 1C56
TITLE NMR SOLUTION STRUCTURE OF BUTANTOXIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: BUTANTOXIN;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: TITYUS SERRULATUS;
SOURCE 3 ORGANISM_COMMON: BRAZILIAN SCORPION;
SOURCE 4 ORGANISM_TAXID: 6887;
SOURCE 5 TISSUE: VENOM
KEYWDS BUTANTOXIN, TOXIN
EXPDTA SOLUTION NMR
AUTHOR S.K.HOLADAY JR.,B.M.MARTIN,P.L.FLETCHER JR.,N.R.KRISHNA
REVDAT 3 16-FEB-22 1C56 1 REMARK
REVDAT 2 24-FEB-09 1C56 1 VERSN
REVDAT 1 19-JUL-00 1C56 0
JRNL AUTH S.K.HOLADAY JR.,B.M.MARTIN,P.L.FLETCHER JR.,N.R.KRISHNA
JRNL TITL NMR SOLUTION STRUCTURE OF BUTANTOXIN.
JRNL REF ARCH.BIOCHEM.BIOPHYS. V. 379 18 2000
JRNL REFN ISSN 0003-9861
JRNL PMID 10864437
JRNL DOI 10.1006/ABBI.2000.1858
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.8
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1C56 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-OCT-99.
REMARK 100 THE DEPOSITION ID IS D_1000001321.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 5.0
REMARK 210 IONIC STRENGTH : 50
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 90% WATER/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY; DQF-COSY; NOESY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AM-600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 97.2
REMARK 210 METHOD USED : DISTANCE GEOMETRY
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: AVERAGE STRUCTURE
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: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 H MET A 32 O LYS A 35 1.59
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 CYS A 10 -164.01 -77.35
REMARK 500 ASN A 34 16.13 58.88
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1C55 RELATED DB: PDB
REMARK 900 NMR STRUCTURE OF BUTANTOXIN (35 STRUCTURES)
DBREF 1C56 A 1 40 UNP P59936 SCK4_TITSE 1 40
SEQRES 1 A 40 TRP CYS SER THR CYS LEU ASP LEU ALA CYS GLY ALA SER
SEQRES 2 A 40 ARG GLU CYS TYR ASP PRO CYS PHE LYS ALA PHE GLY ARG
SEQRES 3 A 40 ALA HIS GLY LYS CYS MET ASN ASN LYS CYS ARG CYS TYR
SEQRES 4 A 40 THR
HELIX 1 1 SER A 13 ALA A 23 1 11
SHEET 1 A 2 GLY A 29 MET A 32 0
SHEET 2 A 2 LYS A 35 CYS A 38 -1 N ARG A 37 O LYS A 30
SSBOND 1 CYS A 2 CYS A 5 1555 1555 2.02
SSBOND 2 CYS A 10 CYS A 31 1555 1555 2.02
SSBOND 3 CYS A 16 CYS A 36 1555 1555 2.02
SSBOND 4 CYS A 20 CYS A 38 1555 1555 2.02
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 - 16 202 Bytes