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- W863411863 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." @default.
- W863411863 created "2016-06-24" @default.
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- W863411863 date "2015-07-16" @default.
- W863411863 modified "2023-10-14" @default.
- W863411863 title "Hydrophobic Gating of Ion Permeation in Magnesium Channel CorA" @default.
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- W863411863 doi "https://doi.org/10.1371/journal.pcbi.1004303" @default.
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