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Steric Effects Govern the Photoactivation of Phytochromes
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
2016 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 17, no 7, 954-957 p.Article in journal (Refereed) PublishedText
Abstract [en]

Phytochromes constitute a superfamily of photoreceptor proteins existing in two forms that absorb red (Pr) and far-red (Pfr) light. Although it is well-known that the conversion of Pr into Pfr (the biologically active form) is triggered by a ZE photoisomerization of the linear tetrapyrrole chromophore, direct evidence is scarce as to why this reaction always occurs at the methine bridge between pyrrole rings C and D. Here, we present hybrid quantum mechanics/molecular mechanics calculations based on a high-resolution Pr crystal structure of Deinococcus radiodurans bacteriophytochrome to investigate the competition between all possible photoisomerizations at the three different (AB, BC and CD) methine bridges. The results demonstrate that steric interactions with the protein are a key discriminator between the different reaction channels. In particular, it is found that such interactions render photoisomerizations at the AB and BC bridges much less probable than photoisomerization at the CD bridge.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2016. Vol. 17, no 7, 954-957 p.
Keyword [en]
chromophores; isomerization; photoreceptor proteins; QM; MM modeling; range-separated functionals
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-127554DOI: 10.1002/cphc.201501080ISI: 000373738200002PubMedID: 26756452OAI: oai:DiVA.org:liu-127554DiVA: diva2:926194
Note

Funding Agencies|Linkoping University; Swedish Research Council [621-2011-4353]; Olle Engkvist Foundation

Available from: 2016-05-04 Created: 2016-05-03 Last updated: 2016-05-24

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The full text will be freely available from 2017-01-20 00:00
Available from 2017-01-20 00:00

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Falklöf, OlleDurbeej, Bo
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