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通道视紫红质-2野生型和C128T突变体的活性位点结构与吸收光谱

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

作者信息

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

机构信息

Department of Theoretical Chemical Biology , Institute of Physical Chemistry , KIT , Kaiserstrasse 12 , 76131 Karlsruhe , Germany . Email:

Research Center for Advanced Science and Technology , The University of Tokyo , 4-6-1 Komaba, Meguro-ku , Tokyo 153-8904 , Japan.

出版信息

Chem Sci. 2016 Jun 1;7(6):3879-3891. doi: 10.1039/c6sc00468g. Epub 2016 Feb 26.

DOI:10.1039/c6sc00468g
PMID:30155032
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6013792/
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.

摘要

尽管备受关注，但通道视紫红质的活性位点仍缺乏详细的原子水平描述，对其的理解可能会极大地促进新型光遗传学工具的开发。我们开展了一项计算研究，结合了不同的前沿技术，包括混合量子力学/分子力学方案和高级量子化学方法，以准确描述通道视紫红质-2野生型和C128T突变体中视黄醛发色团与其抗衡离子之间的氢键模式。特别是，我们通过广泛的基态动力学表明，包含谷氨酸（E123）和一个水分子的活性位点具有高度动态性，呈现出三种不同的氢键模式。这导致了一个宽泛的吸收光谱，该光谱代表了所发现的不同结构基序。与以五角形氢键活性位点结构为特征的细菌视紫红质进行比较，阐明了它们不同的吸收特性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f34a/6013792/92326b2a8399/c6sc00468g-f9.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f34a/6013792/92326b2a8399/c6sc00468g-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f34a/6013792/5b4fb6e25395/c6sc00468g-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f34a/6013792/e2667e50c340/c6sc00468g-f2.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f34a/6013792/23940bd30c5a/c6sc00468g-f6.jpg
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