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Hydrogen Bond Fluctuations Control Photochromism in a Reversibly Photo-Switchable Fluorescent Protein

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Morozov, D., & Groenhof, G. (2016). Hydrogen Bond Fluctuations Control Photochromism in a Reversibly Photo-Switchable Fluorescent Protein. Angewandte Chemie International Edition, 55(2), 576-578. https://doi.org/10.1002/anie.201508452
Published in
Angewandte Chemie International Edition
Authors
Morozov, Dmitry |
Groenhof, Gerrit
Date
2016
Discipline
Epäorgaaninen ja analyyttinen kemiaFysikaalinen kemiaNanoscience CenterInorganic and Analytical ChemistryPhysical ChemistryNanoscience Center
Copyright
© 2016 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim. Published in this repository with the kind permission of the publisher.

 
Reversibly switchable fluorescent proteins (RSFPs) are essential for high-resolution microscopy of biological samples, but the reason why these proteins are photochromic is still poorly understood. To address this problem, we performed molecular dynamics simulations of the fast switching Met159Thr mutant of the RSFP Dronpa. Our simulations revealed a ground state structural heterogeneity in the chromophore pocket that consists of three populations with one, two, or three hydrogen bonds to the phenolate moiety of the chromophore. By means of non-adiabatic quantum mechanics/molecular dynamics simulations, we demonstrated that the subpopulation with a single hydrogen bond is responsible for off-switching through photo-isomerization of the chromophore, whereas two or more hydrogen bonds inhibit the isomerization and promote fluorescence instead. While rational design of new RSFPs has so far focused on structure alone, our results suggest that structural heterogeneity must be considered as well. ...
Publisher
Wiley - VCH Verlag GmbH & Co. KGaA
ISSN Search the Publication Forum
1433-7851
Keywords
fluorescent proteins photo-isomerization photochromism structural heterogeneity laskennallinen kemia
DOI
https://doi.org/10.1002/anie.201508452
URI

http://urn.fi/URN:NBN:fi:jyu-201704192014

Publication in research information system

https://converis.jyu.fi/converis/portal/detail/Publication/25392355

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