Header list of 1dg2.pdb file
Complete list - 16 20 Bytes
HEADER TOXIN 23-NOV-99 1DG2
TITLE SOLUTION CONFORMATION OF A-CONOTOXIN AUIB
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: A-CONOTOXIN AUIB;
COMPND 3 CHAIN: A;
COMPND 4 OTHER_DETAILS: SYNTHETIC
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CONUS AULICUS;
SOURCE 3 ORGANISM_TAXID: 89437;
SOURCE 4 SECRETION: VENOM OF CONUS AULICUS;
SOURCE 5 OTHER_DETAILS: CHEMICALLY SYNTHESIZED
KEYWDS A-HELIX, TWO DISULFIDE BONDS AND C-TERM AMIDATION, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR J.-H.CHO,K.H.MOK,B.M.OLIVERA,J.M.MCINTOSH,K.-H.PARK,K.-H.HAN
REVDAT 5 16-FEB-22 1DG2 1 REMARK LINK
REVDAT 4 24-FEB-09 1DG2 1 VERSN
REVDAT 3 01-APR-03 1DG2 1 JRNL
REVDAT 2 23-MAY-00 1DG2 1 JRNL
REVDAT 1 25-FEB-00 1DG2 0
JRNL AUTH J.H.CHO,K.H.MOK,B.M.OLIVERA,J.M.MCINTOSH,K.H.PARK,K.H.HAN
JRNL TITL NUCLEAR MAGNETIC RESONANCE SOLUTION CONFORMATION OF
JRNL TITL 2 ALPHA-CONOTOXIN AUIB, AN ALPHA(3)BETA(4) SUBTYPE-SELECTIVE
JRNL TITL 3 NEURONAL NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONIST.
JRNL REF J.BIOL.CHEM. V. 275 8680 2000
JRNL REFN ISSN 0021-9258
JRNL PMID 10722709
JRNL DOI 10.1074/JBC.275.12.8680
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1, DISCOVER 2.9.7
REMARK 3 AUTHORS : VARIAN (VNMR), MSI (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1DG2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-NOV-99.
REMARK 100 THE DEPOSITION ID IS D_1000010054.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 278; 298
REMARK 210 PH : 4.1; 4.1
REMARK 210 IONIC STRENGTH : 0.01; 0.01
REMARK 210 PRESSURE : 1 ATM; 1 ATM
REMARK 210 SAMPLE CONTENTS : 6MM A-CONOTOXIN AUIB
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; PE-COSY; P-COSY;
REMARK 210 TOCSY; ROESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA; UNITY
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DISCOVER 2.9.7
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING, MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH
REMARK 210 EXPERIMENTAL NOESY SPECTRUM,
REMARK 210 STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 10
REMARK 210
REMARK 210 REMARK: NONE
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 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 16
DBREF 1DG2 A 1 15 UNP P56640 CXA2_CONAL 1 15
SEQRES 1 A 16 GLY CYS CYS SER TYR PRO PRO CYS PHE ALA THR ASN PRO
SEQRES 2 A 16 ASP CYS NH2
HET NH2 A 16 3
HETNAM NH2 AMINO GROUP
FORMUL 1 NH2 H2 N
HELIX 1 1 TYR A 5 ASN A 12 1 8
SSBOND 1 CYS A 2 CYS A 8 1555 1555 2.00
SSBOND 2 CYS A 3 CYS A 15 1555 1555 2.01
LINK C CYS A 15 N NH2 A 16 1555 1555 1.33
SITE 1 AC1 2 ASN A 12 CYS A 15
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 - 16 20 Bytes