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- PDB-2m3i: Characterization of a Novel Alpha4/6-Conotoxin TxIC from Conus te... -

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Basic information

Entry
Database: PDB / ID: 2m3i
TitleCharacterization of a Novel Alpha4/6-Conotoxin TxIC from Conus textile that Potently Blocks alpha3beta4 Nicotinic Acetylcholine Receptors
ComponentsAlpha-conotoxin
KeywordsTOXIN / Alpha-conotoxin / alpha-helix / disulfide bonds / amidated C-terminus
Function / homologyConotoxin, alpha-type / Alpha conotoxin precursor / host cell postsynaptic membrane / acetylcholine receptor inhibitor activity / toxin activity / extracellular region / Alpha-conotoxin Li1.12
Function and homology information
Biological speciesConus lividus (invertebrata)
MethodSOLUTION NMR / simulated annealing
Model detailsNULL, model1
AuthorsLuo, S. / Zhangsun, D. / Zhu, X. / Wu, Y. / Hu, Y. / Christensen, S. / Akcan, M. / Craik, D.J. / McIntosh, J.M.
CitationJournal: J.Med.Chem. / Year: 2013
Title: Characterization of a Novel alpha-Conotoxin TxID from Conus textile That Potently Blocks Rat alpha 3 beta 4 Nicotinic Acetylcholine Receptors.
Authors: Luo, S. / Zhangsun, D. / Zhu, X. / Wu, Y. / Hu, Y. / Christensen, S. / Harvey, P.J. / Akcan, M. / Craik, D.J. / McIntosh, J.M.
History
DepositionJan 20, 2013Deposition site: BMRB / Processing site: RCSB
Revision 1.0Dec 4, 2013Provider: repository / Type: Initial release
Revision 1.1Jan 15, 2014Group: Database references
Revision 1.2Jun 14, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other
Category: database_2 / pdbx_database_status ...database_2 / pdbx_database_status / pdbx_nmr_software / pdbx_nmr_spectrometer / struct_conn / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_nmr_data / _pdbx_nmr_software.name / _pdbx_nmr_spectrometer.model / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details
Revision 1.3Oct 16, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature
Item: _database_2.pdbx_DOI

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Alpha-conotoxin


Theoretical massNumber of molelcules
Total (without water)1,4941
Polymers1,4941
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)20 / 50Structures with the lowest MolProbity score
RepresentativeModel #1

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Components

#1: Protein/peptide Alpha-conotoxin


Mass: 1493.818 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Conus lividus (invertebrata) / References: UniProt: H9N3R7
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D 1H-1H TOCSY
1212D 1H-1H NOESY
1312D DQF-COSY

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Sample preparation

DetailsContents: ~3 mg Conotoxin-1, 30% trifluoroethanol/70% water / Solvent system: 30% trifluoroethanol/70% water
SampleConc.: 3 mg/mL / Component: Conotoxin-1
Sample conditionspH: 3.5 / Pressure units: atm / Temperature: 308 K

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NMR measurement

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

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Processing

NMR software
NameDeveloperClassification
CYANAGuntert, Mumenthaler and Wuthrichstructure solution
CNSSOLVEBrunger, Adams, Clore, Gros, Nilges and Readrefinement
MolProbityRichardsonstructure validation
PROMOTIFHutchinson, E. G., and Thornton, J. Mstructure validation
RefinementMethod: simulated annealing / Software ordinal: 1
NMR constraintsProtein phi angle constraints total count: 5
NMR ensembleConformer selection criteria: Structures with the lowest MolProbity score
Conformers calculated total number: 50 / Conformers submitted total number: 20

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