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- PDB-2i28: Solution Structure of alpha-Conotoxin BuIA -

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Basic information

Entry
Database: PDB / ID: 2i28
TitleSolution Structure of alpha-Conotoxin BuIA
ComponentsAlpha-conotoxin BuIA
KeywordsTOXIN / alpha-helix / beta-turn / two disulfide bonds / C-terminal amidation
Function / homology
Function and homology information


host cell postsynaptic membrane / acetylcholine receptor inhibitor activity / ion channel regulator activity / toxin activity / extracellular region
Similarity search - Function
Conotoxin, alpha-type / Alpha conotoxin precursor / Conotoxin, alpha-type, conserved site / Alpha-conotoxin family signature.
Similarity search - Domain/homology
Alpha-conotoxin BuIA
Similarity search - Component
MethodSOLUTION NMR / simulated annealing
AuthorsChi, S.-W. / Kim, D.-H. / Olivera, B.M. / McIntosh, J.M. / Han, K.-H.
CitationJournal: Biochem.Biophys.Res.Commun. / Year: 2006
Title: NMR structure determination of alpha-conotoxin BuIA, a novel neuronal nicotinic acetylcholine receptor antagonist with an unusual 4/4 disulfide scaffold
Authors: Chi, S.-W. / Kim, D.-H. / Olivera, B.M. / McIntosh, J.M. / Han, K.-H.
History
DepositionAug 16, 2006Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Oct 31, 2006Provider: repository / Type: Initial release
Revision 1.1May 1, 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 ...database_2 / pdbx_struct_assembly / pdbx_struct_oper_list / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Alpha-conotoxin BuIA


Theoretical massNumber of molelcules
Total (without water)1,3151
Polymers1,3151
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)20 / 50structures with the lowest energy
RepresentativeModel #1fewest violations

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Components

#1: Protein/peptide Alpha-conotoxin BuIA


Mass: 1314.597 Da / Num. of mol.: 1 / Fragment: Alpha-conotoxin BuIA / Source method: obtained synthetically / Details: This sequence occurs naturally in Conus bullatus. / References: UniProt: P69657

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D NOESY
1212D TOCSY
131DQF-COSY
2412D NOESY
2512D TOCSY
261DQF-COSY

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Sample preparation

DetailsContents: 5mM alpha-conotoxin BuIA; 90% H2O, 10% D2O / Solvent system: 90% H2O/10% D2O
Sample conditions
Conditions-IDIonic strengthpHPressure (kPa)Temperature (K)
10 3.04 1 atm278 K
20 3.04 1 atm288 K

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NMR measurement

NMR spectrometerType: Varian INOVA / Manufacturer: Varian / Model: INOVA / Field strength: 600 MHz

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Processing

NMR software
NameClassification
VNMRcollection
NMRPipeprocessing
CNSrefinement
RefinementMethod: simulated annealing / Software ordinal: 1
NMR representativeSelection criteria: fewest violations
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 50 / Conformers submitted total number: 20

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