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- PDB-7lqr: Structure of conotoxin CIC -

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Basic information

Entry
Database: PDB / ID: 7lqr
TitleStructure of conotoxin CIC
ComponentsAlpha-conotoxin CIC
KeywordsTOXIN / nicotinic acetylcholine receptor antagonist
Biological speciesConus catus (invertebrata)
MethodSOLUTION NMR / torsion angle dynamics
AuthorsEvans, E.R.J. / Daly, N.L.
CitationJournal: Mar Drugs / Year: 2021
Title: Synthesis, Structural and Pharmacological Characterizations of CIC, a Novel alpha-Conotoxin with an Extended N-Terminal Tail.
Authors: Giribaldi, J. / Haufe, Y. / Evans, E.R.J. / Wilson, D.T. / Daly, N.L. / Enjalbal, C. / Nicke, A. / Dutertre, S.
History
DepositionFeb 15, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 21, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 30, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_entry_details / pdbx_modification_feature
Item: _citation.country / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Alpha-conotoxin CIC


Theoretical massNumber of molelcules
Total (without water)2,1111
Polymers2,1111
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 / 100target function
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide Alpha-conotoxin CIC / Cone ca


Mass: 2111.295 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Conus catus (invertebrata)
Has protein modificationY

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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-1H COSY
141isotropic12D 1H-13C HSQC
151isotropic12D 1H-15N HSQC

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Sample preparation

DetailsType: solution / Contents: 1 mM Conotoxin CIC, 90% H2O/10% D2O / Label: 1 / Solvent system: 90% H2O/10% D2O
SampleConc.: 1 mM / Component: Conotoxin CIC / Isotopic labeling: natural abundance
Sample conditionsIonic strength: 1 Not defined / Label: 1 / pH: 3.5 / Pressure: ambient / Temperature: 290 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
TopSpinBruker Biospincollection
CcpNmr AnalysisCCPNdata analysis
CYANAGuntert, Mumenthaler and Wuthrichrefinement
CYANAGuntert, Mumenthaler and Wuthrichstructure calculation
RefinementMethod: torsion angle dynamics / Software ordinal: 3
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: target function / Conformers calculated total number: 100 / Conformers submitted total number: 20

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