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- PDB-1qs3: NMR SOLUTION CONFORMATION OF AN ANTITOXIC ANALOG OF ALPHA-CONOTOXIN GI -

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Basic information

Entry
Database: PDB / ID: 1qs3
TitleNMR SOLUTION CONFORMATION OF AN ANTITOXIC ANALOG OF ALPHA-CONOTOXIN GI
ComponentsDES-GLU1-[CYS3ALA]-DES-CYS13-ALPHA CONOTOXIN GI
KeywordsTOXIN / CONOTOXIN / ANTITOXIC ANALOG / NICOTINIC ACETYLCHOLINE RECEPTOR
Function / homologyConotoxin, alpha-type / Alpha conotoxin precursor / Conotoxin, alpha-type, conserved site / Alpha-conotoxin family signature. / host cell postsynaptic membrane / acetylcholine receptor inhibitor activity / toxin activity / extracellular region / Alpha-conotoxin GI
Function and homology information
MethodSOLUTION NMR / DISTANCE GEOMETRY, RESTRAINED MOLECULAR DYNAMICS
AuthorsMok, K.H. / Han, K.-H.
Citation
Journal: Biochemistry / Year: 1999
Title: NMR solution conformation of an antitoxic analogue of alpha-conotoxin GI: identification of a common nicotinic acetylcholine receptor alpha 1-subunit binding surface for small ligands and alpha-conotoxins.
Authors: Mok, K.H. / Han, K.H.
#1: Journal: Chem.Rev. / Year: 1993
Title: Conus Peptides as Chemical Probes for Receptors and Ion Channels
#2: Journal: Peptides: Chemistry, Structure and Biology, J. Rivier and G.B. Marshall, Eds, Escom, Leiden
Year: 1990
Title: Development of Antagonists of des-Glu1-Conotoxin GI
#3: Journal: Int.J.Pept.Protein Res. / Year: 1989
Title: Paralytic Activity of (des-Glu1)Conotoxin GI Analogs in the Mouse Diaphragm
History
DepositionJun 25, 1999Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 6, 1999Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 12, 2014Group: Database references

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: DES-GLU1-[CYS3ALA]-DES-CYS13-ALPHA CONOTOXIN GI


Theoretical massNumber of molelcules
Total (without water)1,1781
Polymers1,1781
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)30 / 100structures with the lowest energy
RepresentativeModel #10,11,26representative structures for three subgroups with

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Components

#1: Protein/peptide DES-GLU1-[CYS3ALA]-DES-CYS13-ALPHA CONOTOXIN GI


Mass: 1178.326 Da / Num. of mol.: 1 / Source method: obtained synthetically / References: UniProt: P01519

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D NOESY
121DQF-COSY
132PE-COSY
NMR detailsText: THIS STRUCTURE DETERMINED USING 2D HOMONUCLEAR TECHNIQUES.

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Sample preparation

Details
Solution-IDContents
1ALPHA-CONOTOXIN GI ANALOG 15, 5MM
2ALPHA-CONOTOXIN GI ANALOG 15, 5MM
Sample conditionsIonic strength: <0.05M / pH: 3.8 / Temperature: 277.00 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Varian UNITYVarianUNITY5001
Varian INOVAVarianINOVA6002

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Processing

NMR software
NameVersionDeveloperClassification
VNMR5.3VARIAN ASSOCIATEScollection
FELIX95MSI-BIOSYMprocessing
DGII95HAVEL, T.F.structure solution
MARDIGRAS3.2BORGIAS, B.A. AND JAMES, T.L.iterative matrix relaxation
DISCOVER2.9.7MSI-BIOSYMrefinement
RefinementMethod: DISTANCE GEOMETRY, RESTRAINED MOLECULAR DYNAMICS / Software ordinal: 1
NMR representativeSelection criteria: representative structures for three subgroups with
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 100 / Conformers submitted total number: 30

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