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Computational Identification of Pyrrole Ring C as the Preferred Donor for Excited-State Proton Transfer in Bacteriophytochromes
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- Falklöf, Olle, 1986- (author)
- Linköpings universitet,Bioinformatik,Tekniska fakulteten,Theoretical Chemistry
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- Durbeej, Bo, 1973- (author)
- Linköpings universitet,Bioinformatik,Tekniska fakulteten,Theoretical Chemistry
- (creator_code:org_t)
- 2018-03-30
- 2018
- English.
- In: ChemPhotoChem. - Weinheim, Germany : Wiley-VCH Verlagsgesellschaft. - 2367-0932. ; 2:6, s. 453-457
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- acidity
- excited-state proton transfer
- fluorescent probes
- photoreceptor proteins
- QM/MM modeling
Publication and Content Type
- ref (subject category)
- art (subject category)
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