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- PDB-2mfx: Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-cis dicar... -

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Basic information

Entry
Database: PDB / ID: 2mfx
TitleNon-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-cis dicarba Vc1.1
ComponentsAlpha-conotoxin Vc1A
KeywordsTOXIN / dicarba
Function / homology
Function and homology information


host cell postsynaptic membrane / acetylcholine receptor inhibitor activity / ion channel regulator activity / toxin activity / extracellular region
Similarity search - Function
Conotoxin, alpha-type / Alpha conotoxin precursor / Conotoxin, alpha-type, conserved site / Alpha-conotoxin family signature.
Similarity search - Domain/homology
Alpha-conotoxin Vc1a
Similarity search - Component
Biological speciesConus victoriae (invertebrata)
MethodSOLUTION NMR / simulated annealing, torsion angle dynamics
Model detailsclosest to the average, model18
AuthorsRobinson, S.D. / Macraild, C.A. / Van Lierop, B.J. / Robinson, A.J. / Norton, R.S.
CitationJournal: Acs Chem.Biol. / Year: 2013
Title: Dicarba alpha-conotoxin Vc1.1 analogues with differential selectivity for nicotinic acetylcholine and GABAB receptors.
Authors: van Lierop, B.J. / Robinson, S.D. / Kompella, S.N. / Belgi, A. / McArthur, J.R. / Hung, A. / MacRaild, C.A. / Adams, D.J. / Norton, R.S. / Robinson, A.J.
History
DepositionOct 24, 2013Deposition site: BMRB / Processing site: RCSB
Revision 1.0Dec 18, 2013Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Alpha-conotoxin Vc1A


Theoretical massNumber of molelcules
Total (without water)1,7761
Polymers1,7761
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 / 100structures with the lowest energy
RepresentativeModel #1closest to the average

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Components

#1: Protein/peptide Alpha-conotoxin Vc1A / ACV1 / Alpha-Vc1A / Vc1.1


Mass: 1775.942 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: venom / Source: (synth.) Conus victoriae (invertebrata) / References: UniProt: P69747

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D 1H-1H NOESY
1212D 1H-1H TOCSY
1312D DQF-COSY
1422D 1H-1H NOESY
1522D DQF-COSY
1622D 1H-15N HSQC
1722D 1H-13C HSQC

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Sample preparation

Details
Solution-IDContentsSolvent system
1442 uM protein, 90% H2O/10% D2O90% H2O/10% D2O
2442 uM protein, 100% D2O100% D2O
Sample
Conc. (mg/ml)ComponentSolution-ID
442 uMentity-11
442 uMentity-22
Sample conditionspH: 4.8 / Temperature: 293 K

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker Avance3BrukerAvance36001
Bruker Avance2BrukerAvance25002
Varian INOVAVarianINOVA6003

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Processing

NMR software
NameDeveloperClassification
X-PLOR_NIHSchwieters, Kuszewski, Tjandra and Clorerefinement
CYANAGuntert, Mumenthaler and Wuthrichstructure solution
CYANAGuntert, Mumenthaler and Wuthrichrefinement
RefinementMethod: simulated annealing, torsion angle dynamics / Software ordinal: 1
NMR representativeSelection criteria: closest to the average
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 100 / Conformers submitted total number: 20

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