Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant

Yanan Guo, Franziska E. Beyle, Beatrix M. Bold, Hiroshi Watanabe, Axel Koslowski, Walter Thiel, Peter Hegemann, Marco Marazzi, Marcus Elstner

研究成果: Article

18 引用 (Scopus)

抄録

In spite of considerable interest, the active site of channelrhodopsin still lacks a detailed atomistic description, the understanding of which could strongly enhance the development of novel optogenetics tools. We present a computational study combining different state-of-the-art techniques, including hybrid quantum mechanics/molecular mechanics schemes and high-level quantum chemical methods, to properly describe the hydrogen-bonding pattern between the retinal chromophore and its counterions in channelrhodopsin-2 Wild-Type and C128T mutant. Especially, we show by extensive ground state dynamics that the active site, containing a glutamic acid (E123) and a water molecule, is highly dynamic, sampling three different hydrogen-bonding patterns. This results in a broad absorption spectrum that is representative of the different structural motifs found. A comparison with bacteriorhodopsin, characterized by a pentagonal hydrogen-bonded active site structure, elucidates their different absorption properties.

元の言語English
ページ(範囲)3879-3891
ページ数13
ジャーナルChemical Science
7
発行部数6
DOI
出版物ステータスPublished - 2016 1 1

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Absorption spectra
Hydrogen bonds
Bacteriorhodopsins
Molecular mechanics
Quantum theory
Chromophores
Ground state
Glutamic Acid
Hydrogen
Sampling
Molecules
Water

ASJC Scopus subject areas

  • Chemistry(all)

これを引用

Guo, Y., Beyle, F. E., Bold, B. M., Watanabe, H., Koslowski, A., Thiel, W., ... Elstner, M. (2016). Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant. Chemical Science, 7(6), 3879-3891. https://doi.org/10.1039/c6sc00468g

Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant. / Guo, Yanan; Beyle, Franziska E.; Bold, Beatrix M.; Watanabe, Hiroshi; Koslowski, Axel; Thiel, Walter; Hegemann, Peter; Marazzi, Marco; Elstner, Marcus.

:: Chemical Science, 巻 7, 番号 6, 01.01.2016, p. 3879-3891.

研究成果: Article

Guo, Y, Beyle, FE, Bold, BM, Watanabe, H, Koslowski, A, Thiel, W, Hegemann, P, Marazzi, M & Elstner, M 2016, 'Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant', Chemical Science, 巻. 7, 番号 6, pp. 3879-3891. https://doi.org/10.1039/c6sc00468g
Guo, Yanan ; Beyle, Franziska E. ; Bold, Beatrix M. ; Watanabe, Hiroshi ; Koslowski, Axel ; Thiel, Walter ; Hegemann, Peter ; Marazzi, Marco ; Elstner, Marcus. / Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant. :: Chemical Science. 2016 ; 巻 7, 番号 6. pp. 3879-3891.
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