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Issue 6, 2016
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Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant

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Abstract

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.

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

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Publication details

The article was received on 29 Jan 2016, accepted on 24 Feb 2016 and first published on 26 Feb 2016


Article type: Edge Article
DOI: 10.1039/C6SC00468G
Citation: Chem. Sci., 2016,7, 3879-3891
  • Open access: Creative Commons BY license
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    Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant

    Y. Guo, F. E. Beyle, B. M. Bold, H. C. Watanabe, A. Koslowski, W. Thiel, P. Hegemann, M. Marazzi and M. Elstner, Chem. Sci., 2016, 7, 3879
    DOI: 10.1039/C6SC00468G

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