A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
The Photocycle of Bacteriophytochrome Is Initiated by Counterclockwise Chromophore Isomerization (2022)


Morozov, D., Modi, V., Mironov, V., & Groenhof, G. (2022). The Photocycle of Bacteriophytochrome Is Initiated by Counterclockwise Chromophore Isomerization. Journal of Physical Chemistry Letters, 13(20), 4538-4542. https://doi.org/10.1021/acs.jpclett.2c00899


JYU-tekijät tai -toimittajat


Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajatMorozov, Dmitry; Modi, Vaibhav; Mironov, Vladimir; Groenhof, Gerrit

Lehti tai sarjaJournal of Physical Chemistry Letters

ISSN1948-7185

eISSN1948-7185

Julkaisuvuosi2022

Ilmestymispäivä16.05.2022

Volyymi13

Lehden numero20

Artikkelin sivunumerot4538-4542

KustantajaAmerican Chemical Society (ACS)

JulkaisumaaYhdysvallat (USA)

Julkaisun kielienglanti

DOIhttps://doi.org/10.1021/acs.jpclett.2c00899

Julkaisun avoin saatavuusAvoimesti saatavilla

Julkaisukanavan avoin saatavuusOsittain avoin julkaisukanava

Julkaisu on rinnakkaistallennettu (JYX)https://jyx.jyu.fi/handle/123456789/82151


Tiivistelmä

Photoactivation of bacteriophytochrome involves a cis–trans photoisomerization of a biliverdin chromophore, but neither the precise sequence of events nor the direction of the isomerization is known. Here, we used nonadiabatic molecular dynamics simulations on the photosensory protein dimer to resolve the isomerization mechanism in atomic detail. In our simulations the photoisomerization of the D ring occurs in the counterclockwise direction. On a subpicosecond time scale, the photoexcited chromophore adopts a short-lived intermediate with a highly twisted configuration stabilized by an extended hydrogen-bonding network. Within tens of picoseconds, these hydrogen bonds break, allowing the chromophore to adopt a more planar configuration, which we assign to the early Lumi-R state. The isomerization process is completed via helix inversion of the biliverdin chromophore to form the late Lumi-R state. The mechanistic insights into the photoisomerization process are essential to understand how bacteriophytochrome has evolved to mediate photoactivation and to engineer this protein for new applications.


YSO-asiasanatvalokemiaproteiinitisomerialaskennallinen kemia

Vapaat asiasanatabsorption; isomerization; photoisomerization; chromophores; computational chemistry


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Hankkeet, joissa julkaisu on tehty


OKM-raportointiKyllä

Raportointivuosi2022

JUFO-taso3


Viimeisin päivitys 2024-26-03 klo 09:21