LS3电压门控离子通道的分子动力学研究

Molecular dynamics study of the LS3 voltage-gated ion channel.

作者信息

Zhong Q, Moore P B, Newns D M, Klein M L

机构信息

Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia 19104-6323, USA.

出版信息

FEBS Lett. 1998 May 8;427(2):267-70. doi: 10.1016/s0014-5793(98)00304-4.

DOI:10.1016/s0014-5793(98)00304-4

PMID:9607325

Abstract

Molecular dynamics calculations have been carried out on a model of the LS3 synthetic ion channel in a membrane mimetic environment. In the absence of an external electrostatic field, the LS3 channel, which consists of a bundle of six alpha-helices with sequence Ac-(LSSLLSL)3-CONH2, exhibits large structural fluctuations. However, in the presence of the field, the bundle adopts a well defined coiled-coil structure with an inner pore of water. The observed structural changes induced by the applied field are consistent with the proposed gating mechanism of the ion channel.

摘要

在膜模拟环境中，对LS3合成离子通道模型进行了分子动力学计算。在没有外部静电场的情况下，由六个α-螺旋束（序列为Ac-(LSSLLSL)3-CONH2）组成的LS3通道表现出较大的结构波动。然而，在电场存在的情况下，该束采用了具有内部水孔的明确的卷曲螺旋结构。所观察到的由外加电场引起的结构变化与所提出的离子通道门控机制一致。