Conformational dynamics of the nicotinic acetylcholine receptor channel: A 35-ns molecular dynamics simulation study

doi:10.1021/ja044577i

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	Conformational dynamics of the nicotinic acetylcholine receptor channel: A 35-ns molecular dynamics simulation study
	Xu, YC; Barrantes, FJ ; Luo, XM; Chen, KX; Shen, JH; Jiang, HL
刊名	JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
	2005-02-02
卷号	127 期号:4 页码:1291-1299
ISSN号	0002-7863
DOI	10.1021/ja044577i
文献子类	Article
英文摘要	The nicotinic acetylcholine receptor (AChR) is the paradigm of ligand-gated ion channels, integral membrane proteins that mediate fast intercellular communication in response to neurotransmitters. A 35-ns molecular dynamics simulation has been performed to explore the conformational dynamics of the entire membrane-spanning region, including the ion channel pore of the AChR. In the simulation, the 20 transmembrane (TM) segments that comprise the whole TM domain of the receptor were inserted into a large dipalmitoylphosphatidylcholine (DPPC) bilayer. The dynamic behavior of individual TM segments and their corresponding AChR subunit helix bundles was examined in order to assess the contribution of each to the conformational transitions of the whole channel. Asymmetrical and asynchronous motions of the M1-M3 TM segments of each subunit were revealed. In addition, the outermost ring of five M4 TM helices was found to convey the effects exerted by the lipid molecules to the central channel domain. Remarkably, a closed-to-open conformational shift was found to occur in one of the channel ring positions in the time scale of the present simulations, the possible physiological significance of which is discussed.
WOS关键词	PARTICLE MESH EWALD ; SECONDARY STRUCTURE ; ION-CHANNEL ; LIPID-BILAYERS ; TRANSMEMBRANE SEGMENT ; INFRARED-SPECTROSCOPY ; SPATIAL STRUCTURE ; PORE DIMENSIONS ; ALPHA-SUBUNIT ; DOMAIN
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000226683800049
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/273911]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室
通讯作者	Shen, JH
作者单位	1.Chinese Acad Sci, Grad Sch, Shanghai 201203, Peoples R China 2.Shanghai Inst Mat Media, Ctr Drug Discovery & Design, State Key Lab Drug Res, Shanghai, Peoples R China 3.Inst Invest Bioquim Bahia Blanca, Bahia Blanca, Argentina 4.UNESCO, Chair Biophys & Mol Neurobiol, Bahia Blanca, Argentina 5.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China
推荐引用方式 GB/T 7714	Xu, YC,Barrantes, FJ,Luo, XM,et al. Conformational dynamics of the nicotinic acetylcholine receptor channel: A 35-ns molecular dynamics simulation study[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2005,127(4):1291-1299.
APA	Xu, YC,Barrantes, FJ,Luo, XM,Chen, KX,Shen, JH,&Jiang, HL.(2005).Conformational dynamics of the nicotinic acetylcholine receptor channel: A 35-ns molecular dynamics simulation study.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,127(4),1291-1299.
MLA	Xu, YC,et al."Conformational dynamics of the nicotinic acetylcholine receptor channel: A 35-ns molecular dynamics simulation study".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127.4(2005):1291-1299.