2NBC

Resonance assignments and structure determination of poneritoxin, omega-PONTX-Ae1a, from Anochetus emarginatus

> Summary

Summary for 2NBC

Descriptorponeritoxin
Functional Keywordsants, anochetus, neurotoxin, disulfide bond, venom, toxin
Biological sourceAnochetus emarginatus (ants)
Total number of polymer chains1
Total molecular weight1742.08
Authors
Chin, Y.K.-Y.,Touchard, A.,King, G.F. (deposition date: 2016-02-03, release date: 2017-01-11)
Primary citation
Touchard, A.,Brust, A.,Cardoso, F.C.,Chin, Y.K.,Herzig, V.,Jin, A.H.,Dejean, A.,Alewood, P.F.,King, G.F.,Orivel, J.,Escoubas, P.
Isolation and characterization of a structurally unique beta-hairpin venom peptide from the predatory ant Anochetus emarginatus.
Biochim.Biophys.Acta, 1860:2553-2562, 2016
PubMed: 27474999
DOI: 10.1016/j.bbagen.2016.07.027
MImport into Mendeley
Experimental method
SOLUTION NMR
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Structure validation

ClashscoreRamachandran outliersSidechain outliers005.0%MetricValuePercentile RanksWorseBetterPercentile relative to all structuresPercentile relative to all NMR structures

More Asymmetric unit images

Molmil generated image of 2nbc
no rotation
Molmil generated image of 2nbc
rotated about x axis by 90°
Molmil generated image of 2nbc
rotated about y axis by 90°

> Structural details

Entity

Chain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
Aponeritoxinpolymer171742.11
Anochetus emarginatus (ants)

Sequence viewer

Contents of the asymmetric unit

PolymersNumber of chains1
Total molecular weight1742.1
Non-Polymers*Number of molecules0
Total molecular weight0.0
All*Total molecular weight1742.1
*Water molecules are not included.

> Experimental details

Spectrometer

Experimental method:SOLUTION NMR

Spectrometer IDSpectrometer makerSpectrometer modelSpectrometer typeSpectrometer field strength
1BrukerAvanceBruker Avance600

Experiment

experiment idconditions idsolution idExperiment type
1112D 1H-15N HSQC
2112D 1H-13C HSQC
3112D 1H-1H TOCSY
4112D 1H-1H NOESY
5122D 1H-1H NOESY
6122D 1H-13C HSQC

NMR Sample

conditions idNMR sample pHNMR sample pressureNMR sample temperature
16ambient298

Conformers

Conformers Calculated Total Number30
Conformers Submitted Total Number20

> Functional details

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Functional Information from GO Data

ChainGOidnamespacecontents
A0005576cellular_componentextracellular region
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
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Functional Information from PDB atom coordinates for the "HETATM" binding sites

site_idNumber of ResiduesDetails
NH2_2nbc_A_173AMINO GROUP binding site
ChainResidueligand
ACYS6NH2: AMINO GROUP
ASER15-CYS16NH2: AMINO GROUP

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
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Catalytic Information from CSA

site_idNumber of ResiduesDetails

> Sequence Neighbor

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