Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy

Physical Chemistry Chemical Physics : PCCP
Laura Katharina Scarbath-EversDaniel Sebastiani

Abstract

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 μs 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 13C MAS NMR spectroscopy. Our finding is consistent with the observation of structural heterogeneity in other cyanobacteriochromes and phytochromes.

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Citations

May 7, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Christian Wiebeler, Igor Schapiro
Sep 3, 2020·International Journal of Molecular Sciences·Keiji FushimiRei Narikawa
Apr 11, 2018·Proceedings of the National Academy of Sciences of the United States of America·Sunghyuk LimJames B Ames
Jul 31, 2019·International Journal of Molecular Sciences·Qian-Zhao XuChen Song
Jan 23, 2020·Proceedings of the National Academy of Sciences of the United States of America·Xiuling XuWolfgang Gärtner
Dec 2, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sascha Jähnigen, Daniel Sebastiani
Dec 17, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Moritz Weiß, Martin Brehm
Jan 6, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Sean R TachibanaChong Fang
Apr 27, 2021·Physical Chemistry Chemical Physics : PCCP·Jeannette RufDavid Buhrke
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Aditya G RaoIgor Schapiro
Jun 3, 2021·International Journal of Molecular Sciences·Sean R TachibanaChong Fang

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