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Steric Effects Govern the Photoactivation of Phytochromes
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk kemi. Linköpings universitet, Tekniska fakulteten.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk kemi. Linköpings universitet, Tekniska fakulteten.
2016 (engelsk)Inngår i: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 17, nr 7, s. 954-957Artikkel i tidsskrift (Fagfellevurdert) Published
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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.

sted, utgiver, år, opplag, sider
WILEY-V C H VERLAG GMBH , 2016. Vol. 17, nr 7, s. 954-957
Emneord [en]
chromophores; isomerization; photoreceptor proteins; QM; MM modeling; range-separated functionals
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URN: urn:nbn:se:liu:diva-127554DOI: 10.1002/cphc.201501080ISI: 000373738200002PubMedID: 26756452OAI: oai:DiVA.org:liu-127554DiVA, id: diva2:926194
Merknad

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

Tilgjengelig fra: 2016-05-04 Laget: 2016-05-03 Sist oppdatert: 2017-11-30

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