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- PDB-2b3c: SOLUTION STRUCTURE OF A BETA-NEUROTOXIN FROM THE NEW WORLD SCORPI... -

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Basic information

Entry
Database: PDB / ID: 2b3c
TitleSOLUTION STRUCTURE OF A BETA-NEUROTOXIN FROM THE NEW WORLD SCORPION CENTRUROIDES SCULPTURATUS EWING
ComponentsPROTEIN (NEUROTOXIN CSE-I)
KeywordsTOXIN / SCORPION NEUROTOXIN / BETA-TOXIN / NEW WORLD TOXIN
Function / homology
Function and homology information


sodium channel inhibitor activity / defense response / toxin activity / extracellular region
Similarity search - Function
LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain / Scorpion long chain toxin / LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain profile. / Scorpion long chain toxin/defensin / Scorpion toxin-like domain / Knottins / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like superfamily / Defensin A-like ...LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain / Scorpion long chain toxin / LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain profile. / Scorpion long chain toxin/defensin / Scorpion toxin-like domain / Knottins / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like superfamily / Defensin A-like / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Biological speciesCentruroides sculpturatus (bark scorpion)
MethodSOLUTION NMR / DISTANCE GEOMETRY, SIMULATED ANNEALING
AuthorsJablonsky, M.J. / Jackson, P.L. / Trent, J.O. / Watt, D.D. / Krishna, N.R.
CitationJournal: Biochem.Biophys.Res.Commun. / Year: 1999
Title: Solution structure of a beta-neurotoxin from the New World scorpion Centruroides sculpturatus Ewing.
Authors: Jablonsky, M.J. / Jackson, P.L. / Trent, J.O. / Watt, D.D. / Krishna, N.R.
History
DepositionDec 9, 1998Deposition site: BNL / Processing site: RCSB
Revision 1.0Dec 16, 1998Provider: repository / Type: Initial release
Revision 1.1Apr 26, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 9, 2022Group: Database references / Derived calculations
Category: database_2 / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.4Dec 27, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: PROTEIN (NEUROTOXIN CSE-I)


Theoretical massNumber of molelcules
Total (without water)7,2991
Polymers7,2991
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)1 / 40LRV
Representative

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Components

#1: Protein PROTEIN (NEUROTOXIN CSE-I)


Mass: 7299.307 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: SCORPIONS COLLECTED MESA, AZ, USA / Source: (natural) Centruroides sculpturatus (bark scorpion) / References: UniProt: P01491

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111NOESY
121DQF-COSY
131TOCSY
NMR detailsText: HOMONUCLEAR 1H NMR SPECTROSCOPY

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Sample preparation

Sample conditionsIonic strength: 1 mM / pH: 4.0 / Temperature: 313 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker AM600 / Manufacturer: Bruker / Model: AM600 / Field strength: 600 MHz

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Processing

NMR software
NameVersionDeveloperClassification
X-PLOR3.1BRUNGERrefinement
X-PLORstructure solution
RefinementMethod: DISTANCE GEOMETRY, SIMULATED ANNEALING / Software ordinal: 1 / Details: SEE JOURNAL REFERENCE
NMR ensembleConformer selection criteria: LRV / Conformers calculated total number: 40 / Conformers submitted total number: 1

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