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- PDB-6ota: THREE-DIMENSIONAL STRUCTURE IN SOLUTION OF THE RIBBON DISULFIDE I... -

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Basic information

Entry
Database: PDB / ID: 6ota
TitleTHREE-DIMENSIONAL STRUCTURE IN SOLUTION OF THE RIBBON DISULFIDE ISOMER OF THE NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONIST ALPHA-CONOTOXIN TxIA
ComponentsAlpha-conotoxin TxIA
KeywordsTOXIN / Conotoxin Nicotinic Acetylcholine Receptor Antagonist
Function / homologyConotoxin, alpha-type / Alpha conotoxin precursor / host cell postsynaptic membrane / acetylcholine receptor inhibitor activity / toxin activity / extracellular region / Alpha-conotoxin TxIA
Function and homology information
Biological speciesConus textile (cloth-of-gold cone)
MethodSOLUTION NMR / simulated annealing
AuthorsClark, R.J. / Nicke, A.
CitationJournal: To Be Published
Title: Structural and functional analysis of E. Coli-expressed 4/7 alpha-conotoxin analogues reveals preferential formation of ribbon isomers
Authors: El Hamdaoui, Y. / Wu, X. / Clark, R.J. / Garibaldi, J. / Anangi, R. / Craik, D.J. / King, G.F. / Dutertre, S. / Kaas, Q. / Herzig, V. / Nicke, A.
History
DepositionMay 2, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 6, 2020Provider: repository / Type: Initial release
Revision 1.1Jun 14, 2023Group: Database references / Other / Category: database_2 / pdbx_database_status
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_nmr_data

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Structure visualization

Structure viewerMolecule:
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Assembly

Deposited unit
A: Alpha-conotoxin TxIA


Theoretical massNumber of molelcules
Total (without water)1,6641
Polymers1,6641
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 50structures with the lowest energy
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide Alpha-conotoxin TxIA / Conotoxin tx1a


Mass: 1663.941 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Conus textile (cloth-of-gold cone) / References: UniProt: P0DM21

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDSample stateSpectrometer-IDType
111isotropic12D 1H-1H TOCSY
121isotropic12D 1H-1H NOESY
131isotropic12D 1H-15N HSQC
141isotropic12D 1H-13C HSQC

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Sample preparation

Details
TypeSolution-IDContentsLabelSolvent system
solution12 mg/L ribbon TxIA, 90% H2O/10% D2Osample_190% H2O/10% D2O
solution22 mg/mL ribbon TxIA, 100% D2Osample_2100% D2O
Sample
Conc. (mg/ml)ComponentIsotopic labelingSolution-ID
2 mg/Lribbon TxIAnone1
2 mg/mLribbon TxIAnone2
Sample conditionsIonic strength: 0 mM / Label: conditions_1 / pH: 4 / PH err: 0.5 / Pressure: ambient atm / Temperature: 280 K / Temperature err: 0.2

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NMR measurement

NMR spectrometerType: Bruker AVANCE III / Manufacturer: Bruker / Model: AVANCE III / Field strength: 600 MHz

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Processing

NMR software
NameVersionDeveloperClassification
CNS1.2Brunger, Adams, Clore, Gros, Nilges and Readrefinement
CYANA3.97Guntert, Mumenthaler and Wuthrichstructure calculation
CcpNmr AnalysisCCPNdata analysis
TALOSCornilescu, Delaglio and Baxdata analysis
RefinementMethod: simulated annealing / Software ordinal: 1
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 50 / Conformers submitted total number: 20

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