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Computational Identification of Pyrrole Ring C as the Preferred Donor for Excited-State Proton Transfer in Bacteriophytochromes
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering. (Theoretical Chemistry)
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering. (Theoretical Chemistry)
2018 (English)In: ChemPhotoChem, ISSN 2367-0932, Vol. 2, no 6, p. 453-457Article in journal (Refereed) Published
Abstract [en]

The engineering of bacteriophytochrome photoreceptors into near-infrared fluorescent proteins is a promising route toward deep-tissue imaging of living cells with many challenges ahead. One key objective is to increase the fluorescence quantum yields, which are limited by competing non-radiative relaxation processes involving not only the well-known double-bond photoisomerization of the tetrapyrrole chromophore, but also a potential excited-state proton transfer from the chromophore to the protein. Motivated by the lack of mechanistic knowledge about this proton transfer, we here use hybrid quantum mechanics/molecular mechanics methods to investigate three possible scenarios for how the process is initiated. Through calculated excited-state pKa values of the chromophore inside the protein matrix of Deinococcus radiodurans bacteriophytochrome, it is found that pyrrole ring C is a much more likely donor for excited-state proton transfer than rings A and B, which are also possible donors discussed in the literature. This finding offers a starting point for establishing a strategy to strengthen the fluorescence of engineered bacteriophytochromes through biochemical inhibition of the proton transfer.

Place, publisher, year, edition, pages
Weinheim, Germany: Wiley-VCH Verlagsgesellschaft, 2018. Vol. 2, no 6, p. 453-457
Keywords [en]
acidity, excited-state proton transfer, fluorescent probes, photoreceptor proteins, QM/MM modeling
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-149639DOI: 10.1002/cptc.201800014ISI: 000435080000001OAI: oai:DiVA.org:liu-149639DiVA, id: diva2:1232820
Funder
Stiftelsen Olle Engkvist Byggmästare, 2014/734Carl Tryggers foundation , CTS 15:134Available from: 2018-07-12 Created: 2018-07-12 Last updated: 2018-08-10Bibliographically approved

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Falklöf, Olle

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  • apa
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