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

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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.

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

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Publication details

The article was received on 23 Feb 2017, accepted on 28 Apr 2017 and first published on 02 May 2017


Article type: Paper
DOI: 10.1039/C7CP01218G
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy

    L. K. Scarbath-Evers, S. Jähnigen, H. Elgabarty, C. Song, R. Narikawa, J. Matysik and D. Sebastiani, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01218G

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