NDLI: Homology Modeling and Molecular Dynamics Simulations of Transmembrane Domain Structure of Human Neuronal Nicotinic Acetylcholine Receptor

Content Provider	PubMed Central
Author	Saladino, Alexander C. Xu, Yan Tang, Pei
Copyright Year	2005
Abstract	A three-dimensional model of the transmembrane domain of a neuronal-type nicotinic acetylcholine receptor (nAChR), (α4)2(β2)3, was constructed from a homology structure of the muscle-type nAChR recently determined by cryo-electron microscopy. The neuronal channel model was embedded in a fully hydrated DMPC lipid bilayer, and molecular-dynamics simulations were performed for 5 ns. A comparative analysis of the neuronal- versus muscle-type nAChR models revealed many conserved pore-lining residues, but an important difference was found near the periplasmic mouth of the pore. A flickering salt-bridge of α4-E266 with its adjacent β2-K260 was observed in the neuronal-type channel during the course of the molecular-dynamics simulations. The narrowest region, with a pore radius of ∼2 Å formed by the salt-bridges, does not seem to be the restriction site for a continuous water passage. Instead, two hydrophobic rings, formed by α4-V259, α4-L263, and the homologous residues in the β 2-subunits, act as the gates for water flow, even though the region has a slightly larger pore radius. The model offers new insight into the water transport across the (α4)2(β2)3 nAChR channel, and may lead to a better understanding of the structures, dynamics, and functions of this family of ion channels.
Related Links	http://dx.doi.org/10.1529/biophysj.104.053421
Ending Page	1017
Page Count	9
Starting Page	1009
File Format	PDF
ISSN	00063495
e-ISSN	15420086
Journal	Biophysical Journal
Issue Number	2
Volume Number	88
Language	English
Publisher	Biophysical Society
Publisher Date	2005-02-01
Access Restriction	Open
Rights Holder	Biophysical Society
Subject Keyword	Biophysics Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Biophysics

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