CHAP: A Versatile Tool for the Structural and Functional Annotation of Ion Channel Pores
TLDR
A new and highly versatile computational tool, the Channel Annotation Package (CHAP) that implements the methodology of molecular dynamics simulations of water as a proxy to predict hydrophobic gates, is presented.About:
This article is published in Journal of Molecular Biology.The article was published on 2019-06-17 and is currently open access. It has received 87 citations till now.read more
Citations
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Journal ArticleDOI
Structure, lipid scrambling activity and role in autophagosome formation of ATG9A
Shintaro Maeda,Hayashi Yamamoto,Lisa N. Kinch,Christina M. Garza,Satoru Takahashi,Satoru Takahashi,Chinatsu Otomo,Nick V. Grishin,Stefano Forli,Noboru Mizushima,Takanori Otomo +10 more
TL;DR: It is proposed that ATG9A acts as a membrane-embedded funnel to facilitate lipid flipping and to redistribute lipids added to the outer leaflet of ATG 9 vesicles, thereby enabling growth into autophagosomes.
Journal ArticleDOI
Agonist Selectivity and Ion Permeation in the α3β4 Ganglionic Nicotinic Receptor.
Anant Gharpure,Jinfeng Teng,Yuxuan Zhuang,Colleen M. Noviello,Richard M. Walsh,Rico Cabuco,Rebecca J. Howard,Nurulain T. Zaveri,Erik Lindahl,Ryan E. Hibbs +9 more
TL;DR: The structures of the α3β4 nicotinic receptor in lipidic and detergent environments are presented, using functional reconstitution to define lipids appropriate for structural analysis and suggest principles of agonist selectivity.
Journal ArticleDOI
Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.
TL;DR: Current level of understanding allows for the design of a nanopore which promotes wetting over dewetting or vice versa, but to design a novel nanopore, which enables fast, selective, and gated flow of water de novo would remain challenging, suggesting a need for further detailed simulations alongside experimental evaluation of more complex nanopore systems.
Journal ArticleDOI
Structure and gating mechanism of the α7 nicotinic acetylcholine receptor
Colleen M. Noviello,Anant Gharpure,Nuriya Mukhtasimova,Rico Cabuco,Leah Baxter,Dominika Borek,Steven M. Sine,Ryan E. Hibbs +7 more
TL;DR: In this paper, the human α7 nicotinic receptor was analyzed in a lipidic environment in resting, activated, and desensitized states, illuminating the principal steps in the gating cycle.
Journal ArticleDOI
Mechanisms of activation and desensitization of full-length glycine receptor in lipid nanodiscs
Arvind Kumar,Sandip Basak,Shanlin Rao,Yvonne Gicheru,Megan L. Mayer,Mark S.P. Sansom,Sudha Chakrapani +6 more
TL;DR: Cryo-EM structures of the full-length GlyR protein complex reconstituted into lipid nanodiscs are presented and revealed, providing the structural basis for gating, ion selectivity, and single-channel conductance properties of GlyR in a lipid environment.
References
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