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- PDB-7sav: Native mu-conotoxin KIIIA isomer -

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Basic information

Entry
Database: PDB / ID: 7sav
TitleNative mu-conotoxin KIIIA isomer
ComponentsMu-conotoxin KIIIA
KeywordsTOXIN / Disulfide isomer
Function / homologysodium channel regulator activity / toxin activity / extracellular region / Mu-conotoxin KIIIB
Function and homology information
Biological speciesConus kinoshitai (invertebrata)
MethodSOLUTION NMR / simulated annealing
AuthorsSchroeder, C.I. / Tran, H.N.T.
Funding support Australia, 5items
OrganizationGrant numberCountry
National Health and Medical Research Council (NHMRC, Australia)APP1080405 Australia
National Health and Medical Research Council (NHMRC, Australia)2002860 Australia
National Health and Medical Research Council (NHMRC, Australia)APP1162503 Australia
National Health and Medical Research Council (NHMRC, Australia)APP1139961 Australia
Australian Research Council (ARC)FT160100055 Australia
CitationJournal: J.Biol.Chem. / Year: 2022
Title: Structural and functional insights into the inhibition of human voltage-gated sodium channels by mu-conotoxin KIIIA disulfide isomers.
Authors: Tran, H.N.T. / McMahon, K.L. / Deuis, J.R. / Vetter, I. / Schroeder, C.I.
History
DepositionSep 23, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 25, 2022Provider: repository / Type: Initial release
Revision 1.1Jun 14, 2023Group: Other / Category: pdbx_database_status / Item: _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: Mu-conotoxin KIIIA


Theoretical massNumber of molelcules
Total (without water)1,8931
Polymers1,8931
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: mass spectrometry
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 Mu-conotoxin KIIIA


Mass: 1893.228 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Conus kinoshitai (invertebrata) / References: UniProt: P0C195

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDSample stateSpectrometer-IDType
111anisotropic12D 1H-1H TOCSY
121anisotropic12D 1H-1H NOESY
131anisotropic12D 1H-15N HSQC
242anisotropic12D 1H-13C HSQC

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Sample preparation

Details
TypeSolution-IDContentsLabelSolvent system
solution12.0 mg/mL KIIIA, 90% H2O/10% D2OKIIIA-H2O90% H2O/10% D2O
solution22.0 mg/mL KIIIA, 100% D2OKIIIA-D2O100% D2O
Sample
Conc. (mg/ml)ComponentIsotopic labelingSolution-ID
2.0 mg/mLKIIIAnatural abundance1
2.0 mg/mLKIIIAnatural abundance2
Sample conditions
Conditions-IDDetailsIonic strengthLabelpHPressure (kPa)Temperature (K)
190% H2O / 10% D2O0 Not definedcondition-13 ambient 298 K
2100% D2O0 Not definedcondition-23 ambient 298 K

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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
CcpNmr AnalysisCCPNMR Analysis 2.4.1CCPN, University of Cambridge, Cambridge, UKchemical shift assignment
TopSpinTopSpin 3.5Bruker Biospincollection
CcpNmr AnalysisCCPNMR Analysis 2.4.1CCPN, University of Cambridge, Cambridge, UKpeak picking
CYANAGuntert, Mumenthaler and Wuthrichstructure calculation
CNSBrunger, Adams, Clore, Gros, Nilges and Readrefinement
RefinementMethod: simulated annealing / Software ordinal: 5
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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