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  Molecular mechanism of the dark-state recovery in BLUF photoreceptors

Khrenova, M. G., Domratcheva, T., & Nemukhin, A. V. (2017). Molecular mechanism of the dark-state recovery in BLUF photoreceptors. Chemical Physics Letters, 676, 25-31. doi:10.1016/j.cplett.2017.03.035.

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Khrenova, Maria G., Author
Domratcheva, Tatiana1, Author           
Nemukhin, Alexander V., Author
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1Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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 Abstract: Photoactivation of the bacterial photoreceptor BLUF is achieved by a unique tautomerization and rotation of the conserved Gln residue. To identify interactions controlling the lifetime of the high-energy ZZ-imide tautomer, we consider thermal dark-state recovery of the BLUF photoreceptor BlrB using MD and QM/MM calculations. We found that protonation/deprotonation of Gln51 by protonated His73 via Tyr9 was energetically favorable. The rate-limiting steps correspond to rearrangements of hydrogen bonds and rotation of the protonated Gln51 side chain. Notably, strengthening the hydrogen bond between protonated Gln51 and flavin O4 plays a central role in extending the lifetime of the photoactivated state.

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Language(s): eng - English
 Dates: 2017-01-312017-03-132017-03-152017-05-16
 Publication Status: Published in print
 Pages: 7
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.cplett.2017.03.035
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Title: Chemical Physics Letters
  Other : Chem. Phys. Lett.
Source Genre: Journal
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Publ. Info: Amsterdam : North-Holland
Pages: - Volume / Issue: 676 Sequence Number: - Start / End Page: 25 - 31 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241