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DOI:	10.1371/journal.pone.0158795
论文题名:	Common Internal Allosteric Network Links Anesthetic Binding Sites in a Pentameric Ligand-Gated Ion Channel
作者:	Thomas T. Joseph; Joshua S. Mincer
刊名:	PLOS ONE
ISSN:	1932-6203
出版年:	2016
发表日期:	2016-7-12
卷:	11, 期:7
语种:	英语
英文关键词:	Anesthetics ; Biochemical simulations ; Ligand-gated ion channels ; Flooding ; Lipid bilayer ; Molecular dynamics ; Crystal structure ; Ion channels
英文摘要:	General anesthetics bind reversibly to ion channels, modifying their global conformational distributions, but the underlying atomic mechanisms are not completely known. We examine this issue by way of the model protein Gloeobacter violaceous ligand-gated ion channel (GLIC) using computational molecular dynamics, with a coarse-grained model to enhance sampling. We find that in flooding simulations, both propofol and a generic particle localize to the crystallographic transmembrane anesthetic binding region, and that propofol also localizes to an extracellular region shared with the crystallographic ketamine binding site. Subsequent simulations to probe these binding modes in greater detail demonstrate that ligand binding induces structural asymmetry in GLIC. Consequently, we employ residue interaction correlation analysis to describe the internal allosteric network underlying the coupling of ligand and distant effector sites necessary for conformational change. Overall, the results suggest that the same allosteric network may underlie the actions of various anesthetics, regardless of binding site.
URL:	http://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0158795&type=printable
Citation statistics:
资源类型:	期刊论文
标识符:	http://119.78.100.158/handle/2HF3EXSE/24073
Appears in Collections:	过去全球变化的重建影响、适应和脆弱性科学计划与规划气候变化与战略全球变化的国际研究计划气候减缓与适应气候变化事实与影响

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File Name/ File Size	Content Type	Version	Access	License
journal.pone.0158795.PDF（6513KB）	期刊论文	作者接受稿	开放获取	CC BY-NC-SA	View Download

作者单位:

Department of Anesthesiology, Icahn School of Medicine at Mount Sinai, New York, New York, United States of America;Department of Anesthesiology, Icahn School of Medicine at Mount Sinai, New York, New York, United States of America;James J. Peters Veterans Affairs Medical Center, Bronx, New York, United States of America

Recommended Citation:

Thomas T. Joseph,Joshua S. Mincer. Common Internal Allosteric Network Links Anesthetic Binding Sites in a Pentameric Ligand-Gated Ion Channel[J]. PLOS ONE,2016-01-01,11(7)

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