An Atomistic Model of a Precursor State of Light-Induced Channel Opening of Channelrhodopsin

Cheng Cheng, Motoshi Kamiya, Mizuki Takemoto, Ryuichiro Ishitani, Osamu Nureki, Norio Yoshida, Shigehiko Hayashi

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


Channelrhodopsins (ChRs) are microbial light-gated ion channels with a retinal chromophore and are widely utilized in optogenetics to precisely control neuronal activity with light. Despite increasing understanding of their structures and photoactivation kinetics, the atomistic mechanism of light gating and ion conduction remains elusive. Here, we present an atomic structural model of a chimeric ChR in a precursor state of the channel opening determined by an accurate hybrid molecular simulation technique and a statistical theory of internal water distribution. The photoactivated structure features extensive tilt of the chromophore accompanied by redistribution of water molecules in its binding pocket, which is absent in previously known photoactivated structures of analogous photoreceptors, and widely agrees with structural and spectroscopic experimental evidence of ChRs. The atomistic model manifests a photoactivated ion-conduction pathway that is markedly different from a previously proposed one and successfully explains experimentally observed mutagenic effects on key channel properties.

Original languageEnglish
Pages (from-to)1281-1291
Number of pages11
JournalBiophysical Journal
Issue number7
Publication statusPublished - Oct 2 2018

All Science Journal Classification (ASJC) codes

  • Biophysics


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