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- W1993430554 abstract "Prokaryotic inwardly rectifying (KirBac) potassium channels are homologous to mammalian Kir channels. Their activity is controlled by dynamical conformational changes that regulate ion flow through a central pore. Understanding the dynamical rearrangements of Kir channels during gating requires high-resolution structure information from channels crystallized in different conformations and insight into the transition steps, which are difficult to access experimentally. In this study, we use MD simulations on wild type KirBac1.1 and an activatory mutant to investigate activation gating of KirBac channels. Full atomistic MD simulations revealed that introducing glutamate in position 143 causes significant widening at the helix bundle crossing gate, enabling water flux into the cavity. Further, global rearrangements including a twisting motion as well as local rearrangements at the subunit interface in the cytoplasmic domain were observed. These structural rearrangements are similar to recently reported KirBac3.1 crystal structures in closed and open conformation, suggesting that our simulations capture major conformational changes during KirBac1.1 opening. In addition, an important role of protein–lipid interactions during gating was observed. Slide-helix and C-linker interactions with lipids were strengthened during activation gating." @default.
- W1993430554 created "2016-06-24" @default.
- W1993430554 creator A5009058982 @default.
- W1993430554 creator A5026089371 @default.
- W1993430554 creator A5078850114 @default.
- W1993430554 creator A5084395646 @default.
- W1993430554 creator A5088002796 @default.
- W1993430554 date "2015-04-03" @default.
- W1993430554 modified "2023-09-26" @default.
- W1993430554 title "Molecular Dynamics Simulations of KirBac1.1 Mutants Reveal Global Gating Changes of Kir Channels" @default.
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- W1993430554 doi "https://doi.org/10.1021/acs.jcim.5b00010" @default.
- W1993430554 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4415035" @default.
- W1993430554 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25794351" @default.
- W1993430554 hasPublicationYear "2015" @default.
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