Molecular dynamics study of the LS3 voltage‐gated ion channel

FEBS Letters

Klein, Michael L¹  Zhong, Qingfeng¹  Moore, Preston B¹  Newns, Dennis M² 

[1]Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA

[2]Thomas J. Watson Research Center, International Business Machines Corporation, Yorktown Heights, NY 10598, USA

关键词: Ion channel;    Self-assembly;    Helical bundle α-helix;    Electrostatic field;    Molecular dynamics;    31.15.Qg;    87.15.By;    87.15.He;   

DOI  :  10.1016/S0014-5793(98)00304-4

学科分类：生物化学/生物物理

来源: John Wiley & Sons Ltd.

【 摘 要 】

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 α-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.

【 授权许可】

Unknown