ArticleBiophysical journal2010
Interactions between a voltage sensor and a toxin via multiscale simulations.
Article in Biophysical journal, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 24 citations in OpenAlex.
- Effects of JZTX-V on the wild type Kv4.3 Expressed in HEK293T and Molecular Determinants in the Voltage-sensing Domains of Kv4.3 Interacting with JZTX-V.Channels (Austin, Tex.) · 2022Article
- Characterization of Lipid-Protein Interactions and Lipid-Mediated Modulation of Membrane Protein Function through Molecular Simulation.Chemical reviews · 2019Review
- Identification of AtHsp90.6 involved in early embryogenesis and its structure prediction by molecular dynamics simulations.Royal Society open science · 2019Article
- Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes.Molecules (Basel, Switzerland) · 2017Review
- GsMTx4: Mechanism of Inhibiting Mechanosensitive Ion Channels.Biophysical journal · 2017Article
- Lipid molecules can induce an opening of membrane-facing tunnels in cytochrome P450 1A2.Physical chemistry chemical physics : PCCP · 2016Article
- Review
- Structural basis for the inhibition of voltage-dependent K+ channel by gating modifier toxin.Scientific reports · 2015Article
- Bioinformatics-Aided Venomics.Toxins · 2015Review
- Molecular dynamic simulation of the self-assembly of DAP12-NKG2C activating immunoreceptor complex.PloS one · 2014Article
- Computational methods of studying the binding of toxins from venomous animals to biological ion channels: theory and applications.Physiological reviews · 2013Review
- Article
- Binding of hanatoxin to the voltage sensor of Kv2.1.Toxins · 2012Article
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- Molecular dynamics simulations of creatine kinase and adenine nucleotide translocase in mitochondrial membrane patch.The Journal of biological chemistry · 2012Article
- The structure of the talin/integrin complex at a lipid bilayer: an NMR and MD simulation study.Structure (London, England : 1993) · 2010Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Gating-modifier toxins inhibit voltage-gated ion channels by binding the voltage sensors (VS) and altering the energetics of voltage-dependent gating. These toxins are thought to gain access to the VS via the membrane (i.e., by partitioning from water into the membrane before binding the VS). We used serial multiscale molecular-dynamics (MD) simulations, via a combination of coarse-grained (CG) and atomistic (AT) simulations, to study how the toxin VSTx1, which inhibits the archeabacterial voltage-gated potassium channel KvAP, interacts with an isolated membrane-embedded VS domain. In the CG simulations, VSTx1, which was initially located in water, partitioned into the headgroup/water interface of the lipid bilayer before binding the VS. The CG configurations were used to generate AT representations of the system, which were subjected to AT-MD to further evaluate the stability of the complex and refine the predicted VS/toxin interface. VSTx1 interacted with a binding site on the VS formed by the C-terminus of S1, the S1-S2 linker, and the N-terminus of S4. The predicted VS/toxin interactions are suggestive of toxin-mediated perturbations of the interaction between the VS and the pore domain of Kv channels, and of the membrane. Our simulations support a membrane-access mechanism of inhibition of Kv channels by VS toxins. Overall, the results show that serial multiscale MD simulations may be used to model a two-stage process of protein-bilayer and protein-protein interactions within a membrane.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.