Towards an understanding of channelrhodopsin function: Simulations lead to novel insights of the channel mechanism

Hiroshi Watanabe, Kai Welke, Daniel J. Sindhikara, Peter Hegemann, Marcus Elstner

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

Channelrhodopsins (ChRs) are light-gated cation channels that mediate ion transport across membranes in microalgae (vectorial catalysis). ChRs gain increasing attention as useful tools for the analysis of neural networks in tissues and living animals (optogenetics). In fact, various mutagenesis approaches have realized practical applications with high reliability by enhancement of the expression level, channel kinetics control, and color tuning. Furthermore, the recently published x-ray structure has provided valuable information for further atomistic studies and engineering ChRs for a wider application. The present study is a computational attempt to describe the functional mechanism at the atomic level based on the x-ray structure. We present several structural characteristics that are highly involved in ion channel gating and ion transport, including (1) water distribution, (2) cation binding sites, (3) intrahelical hydrogen bond, (4) DC gate, and (5) active site.

Original languageEnglish
Pages (from-to)1795-1814
Number of pages20
JournalJournal of Molecular Biology
Volume425
Issue number10
DOIs
Publication statusPublished - 2013 May 27
Externally publishedYes

Fingerprint

Ion Transport
Cations
Ion Channel Gating
Optogenetics
X-Rays
Microalgae
Catalysis
Mutagenesis
Hydrogen
Catalytic Domain
Color
Binding Sites
Light
Membranes
Water

Keywords

  • channelrhodopsin
  • microbial rhodopsin
  • molecular dynamics
  • optogenetics
  • QM/MM simulation

ASJC Scopus subject areas

  • Molecular Biology

Cite this

Towards an understanding of channelrhodopsin function : Simulations lead to novel insights of the channel mechanism. / Watanabe, Hiroshi; Welke, Kai; Sindhikara, Daniel J.; Hegemann, Peter; Elstner, Marcus.

In: Journal of Molecular Biology, Vol. 425, No. 10, 27.05.2013, p. 1795-1814.

Research output: Contribution to journalArticle

Watanabe, Hiroshi ; Welke, Kai ; Sindhikara, Daniel J. ; Hegemann, Peter ; Elstner, Marcus. / Towards an understanding of channelrhodopsin function : Simulations lead to novel insights of the channel mechanism. In: Journal of Molecular Biology. 2013 ; Vol. 425, No. 10. pp. 1795-1814.
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