Molecular Dynamics Study of Structural Elements Relevant to Gating of Kv Channels

Abstract

Voltage-gated potassium ion (Kv) channels respond to changes in membrane voltage, enabling K+ transport across the membrane. While several crystal structures have been presented in the open conformation, the closed structure remains unsolved, leaving the gating mechanism of Kv channels unclear. Here, we present preliminary results of molecular dynamics simulations on voltage-gated potassium ion channels, with emphasis on the gating of the channel. Particular attention is placed on potential structural rearrangements of the S1-S4 helices, including inter-helical and intra-helical interactions within the voltage sensor. Of interest in the study is the occurrence of 310 helix motifs in S4, as reported in several crystal structures of potassium ion channels (Long et al., Science 2005; Long et al., Nature 2007; Clayton et al., Proc.Natl.Acad.Sci.USA, 2008).