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Cited by 4Protein Structure and DynamicsIon channel regulation and functionVenomous Animal Envenomation and Studies

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Structural modeling of peptide toxin–ion channel interactions using RosettaDock

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Mateos, Diego Lopez, Yarov‐Yarovoy, Vladimir·2023·Proteins: Structure, Function, and Bioinformatics
DOI 10.1002/prot.26474

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Abstract

Voltage‐gated ion channels play essential physiological roles in action potential generation and propagation. Peptidic toxins from animal venoms target ion channels and provide useful scaffolds for the rational design of novel channel modulators with enhanced potency and subtype selectivity. Despite recent progress in obtaining experimental structures of peptide toxin–ion channel complexes, structural determination of peptide toxins bound to ion channels in physiologically important states remains challenging. Here we describe an application of RosettaDock approach to the structural modeling of peptide toxins interactions with ion channels. We tested this approach on 10 structures of peptide toxin–ion channel complexes and demonstrated that it can sample near‐native structures in all tested cases. Our approach will be useful for improving the understanding of the molecular mechanism of natural peptide toxin modulation of ion channel gating and for the structural modeling of novel peptide‐based ion channel modulators.

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Metadata

Authors
Mateos, D. L., & Yarov‐Yarovoy, V.
Affiliations
Department of Physiology and Membrane Biology University of California Davis Davis California USA
ORCID
Yarov‐Yarovoy, Vladimir
Venue
Proteins: Structure, Function, and Bioinformatics
Publisher
Wiley
Published
2023-02-14
Volume
91
Issue
7
Pages
872-889
ISSN
  • 0887-3585 (ISSN-L)
  • 1097-0134
DOI
10.1002/prot.26474
OpenAlex
W4318934960
Cited by
4
References
6
Citations by year
2025: 1 · 2024: 2 · 2023: 1
FWCI
0.36
Type
journal article
Language
en
Open access
Licence
Locations
  • Proteins Structure Function and Bioinformatics (publishedVersion)
  • bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion, cc-by-nc-nd)
  • PubMed (publishedVersion)
Funders
University of California, Davis
Topics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Ion channel regulation and function
  • Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Toxicology › Venomous Animal Envenomation and Studies
Keywords
peptide toxins, voltage-gated ion channels, structural modeling, channel gating, venom toxins, channel modulators
MeSH terms
Animals, Ion Channels, Peptides, Spider Venoms, Ion Channel Gating

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CoChat. (2026). Citation check: Structural modeling of peptide toxin–ion channel interactions using RosettaDock. https://app.cochat.ai/papers/10.1002/prot.26474
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Mateos, D. L., & Yarov‐Yarovoy, V. (2023). Structural modeling of peptide toxin–ion channel interactions using RosettaDock. Proteins: Structure, Function, and Bioinformatics. https://doi.org/10.1002/prot.26474