ArticlePLoS computational biology2015
Hydrophobic Gating of Ion Permeation in Magnesium Channel CorA.
Article in PLoS computational biology, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed, 55 citations in OpenAlex.
- A redox- and proton-coupled inner membrane transporter mediates copper import to the bacterial cytoplasm.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Conformational ensembles of the magnesium channel CorA reveal structural basis for channel gating.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Cryo-EM structures of human magnesium channel MRS2 reveal gating and regulatory mechanisms.Nature communications · 2023Article
- Central cavity dehydration as a gating mechanism of potassium channels.Nature communications · 2023Article
- Inner pore hydration free energy controls the activation of big potassium channels.Biophysical journal · 2023Article
- Molecular dynamics study of ClCellular and molecular life sciences : CMLS · 2023Article
- When is a hydrophobic gate not a hydrophobic gate?The Journal of general physiology · 2022Article
- Using Metadynamics To Explore the Free Energy of Dewetting in Biologically Relevant Nanopores.The journal of physical chemistry. B · 2022Article
- MgeLife · 2022Article
- Ion selectivity and gating behavior of the CorA-type channel Bpss1228.Frontiers in chemistry · 2022Article
- The conformational plasticity of the selectivity filter methionines controls the in-cell Cu(I) uptake through the CTR1 transporter.QRB discovery · 2022Article
- Article
- Asymmetric CorA Gating Mechanism as Observed by Molecular Dynamics Simulations.Journal of chemical information and modeling · 2021Article
- Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions.The journal of physical chemistry. B · 2021Article
- Structural basis for voltage-sensor trapping of the cardiac sodium channel by a deathstalker scorpion toxin.Nature communications · 2021Article
- Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.Chemical reviews · 2020Review
- Hydrophobic dewetting in gating and regulation of transmembrane protein ion channels.The Journal of chemical physics · 2020Review
- Electric Field Induced Wetting of a Hydrophobic Gate in a Model Nanopore Based on the 5-HTACS nano · 2020Article
- The basic residues in the Orai1 channel inner pore promote opening of the outer hydrophobic gate.The Journal of general physiology · 2020Article
- CHAP: A Versatile Tool for the Structural and Functional Annotation of Ion Channel Pores.Journal of molecular biology · 2019Article
Corrections and comments
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Authors and funding
5 authors at 4 institutions in 1 country.
Funding
Abstract
Ion channels catalyze ionic permeation across membranes via water-filled pores. To understand how changes in intracellular magnesium concentration regulate the influx of Mg2+ into cells, we examine early events in the relaxation of Mg2+ channel CorA toward its open state using massively-repeated molecular dynamics simulations conducted either with or without regulatory ions. The pore of CorA contains a 2-nm-long hydrophobic bottleneck which remained dehydrated in most simulations. However, rapid hydration or "wetting" events concurrent with small-amplitude fluctuations in pore diameter occurred spontaneously and reversibly. In the absence of regulatory ions, wetting transitions are more likely and include a wet state that is significantly more stable and more hydrated. The free energy profile for Mg2+ permeation presents a barrier whose magnitude is anticorrelated to pore diameter and the extent of hydrophobic hydration. These findings support an allosteric mechanism whereby wetting of a hydrophobic gate couples changes in intracellular magnesium concentration to the onset of ionic conduction.
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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.