Molecular dynamics study of the LS3 voltage-gated ion channel.
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.
Zhong
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Q
Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia 19104-6323, USA.
Moore
P B
PB
Newns
D M
DM
Klein
M L
ML
D003198:Computer Simulation; D015640:Ion Channel Gating / Q000502:physiology; D007473:Ion Channels / Q000737:chemistry*; D008958:Models, Molecular; D009842:Oligopeptides / Q000737:chemistry; D011487:Protein Conformation; D017433:Protein Structure, Secondary
D007473:Ion Channels; D009842:Oligopeptides