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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy
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Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy

机译:ANPIXJG2的母体地面结构中的结构异质性,由理论和光谱透露

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We investigated the red absorbing, dark stable state (Pr state) of the second GAF domain of the cyanobacteriochrome AnPixJ (AnPixJg2) by a molecular dynamics simulation of 1 mu s duration. Our results reveal two distinct conformational isoforms of the chromophore, from which only one was known from crystallographic experiments. The interconversion between both isoforms is accompanied by alterations in the hydrogen bond pattern between the chromophore and the protein and the solvation structure of the chromophore binding pocket. The existence of sub-states in the Pr form of AnPixJg2 is supported by the results from experimental C-13 MAS NMR spectroscopy. Our finding is consistent with the observation of structural heterogeneity in other cyanobacteriochromes and phytochromes.
机译:通过分子动力学模拟,通过1μs持续时间来研究蓝藻anpixj(AnpixJG2)的第二个GAF结构域的红色吸收,深稳态(Pr态)。 我们的结果显示了发色团的两个不同构象同种型,从中只有一个是晶体实验中已知的。 两种同种型之间的相互互连伴随着发色团和蛋白质之间的氢键图案的改变以及发色团结合口袋的溶剂结构。 来自实验C-13MAS NMR光谱的结果支持PR形式的ANPIXJG2中的子状态的存在。 我们的发现与在其他Cyanobacteriochromes和Phytochromes中观察结构异质性。

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