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- PDB-7edk: NMR solution structure of Bt14.12, a novel A-family conotoxin fro... -

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Basic information

Entry
Database: PDB / ID: 7edk
TitleNMR solution structure of Bt14.12, a novel A-family conotoxin from Conus betulinus
ComponentsConotoxin Bt14.16
KeywordsNEUROPEPTIDE / A-family conotoxins / two disulfide bond / disulfide bridge connectivity "1-4 / 2-3" / neuronal nicotinic acetylcholine receptors (nAChRs)
Function / homologyConotoxin, alpha-type / Alpha conotoxin precursor / acetylcholine receptor inhibitor activity / : / toxin activity / extracellular region / Conotoxin Bt14.16
Function and homology information
Biological speciesConus betulinus (invertebrata)
MethodSOLUTION NMR / simulated annealing
AuthorsZhang, H. / Lin, D. / Guo, C.
CitationJournal: To Be Published
Title: Structure of peptide Bt14.12
Authors: Zhang, H. / Lin, D. / Guo, C.
History
DepositionMar 16, 2021Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Mar 31, 2021Provider: 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:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Conotoxin Bt14.16


Theoretical massNumber of molelcules
Total (without water)2,1981
Polymers2,1981
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 300structures with the lowest energy
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide Conotoxin Bt14.16


Mass: 2197.590 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Conus betulinus (invertebrata) / References: UniProt: A0A068B409

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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 COSY
121isotropic12D 1H-1H TOCSY
131isotropic12D 1H-1H NOESY
141isotropic12D 1H-15N HSQC
151isotropic12D 1H-13C HSQC

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Sample preparation

DetailsType: solution / Contents: 20 mM sodium phosphate, 90% H2O/10% D2O / Label: non-labeled_sample / Solvent system: 90% H2O/10% D2O
SampleConc.: 20 mM / Component: sodium phosphate / Isotopic labeling: natural abundance
Sample conditionsIonic strength: 20 mM / Label: NMR_buffer / pH: 5.5 / Pressure: 1 bar / Temperature: 298 K

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NMR measurement

NMR spectrometerType: Bruker AVANCE III / Manufacturer: Bruker / Model: AVANCE III / Field strength: 850 MHz

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Processing

NMR software
NameDeveloperClassification
NMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Baxprocessing
NMRFAM-SPARKYLee, Tonelli, Markley, et al.peak picking
NMRFAM-SPARKYLee, Tonelli, Markley, et al.chemical shift assignment
CNSBrunger, Adams, Clore, Gros, Nilges and Readstructure calculation
CNSBrunger, Adams, Clore, Gros, Nilges and Readrefinement
RefinementMethod: simulated annealing / Software ordinal: 1
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 300 / Conformers submitted total number: 20

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