Unusual shift in the visible absorption spectrum of an active ctenophore photoprotein elucidated by time-dependent density functional theory : научное издание

Описание

Тип публикации: статья из журнала

Год издания: 2021

Идентификатор DOI: 10.1007/s43630-021-00039-5

Аннотация: Active hydromedusan and ctenophore Ca2+-regulated photoproteins form complexes consisting of apoprotein and strongly non-covalently bound 2-hydroperoxycoelenterazine (an oxygenated intermediate of coelenterazine). Whereas the absorption maximum of hydromedusan photoproteins is at 460–470 nm, ctenophore photoproteins absorb at 437 nm. Finding out a physical reason for this blue shift is the main objective of this work, and, to achieve it, the whole structure of the protein–substrate complex was optimized using a linear scaling quantum–mechanical method. Electronic excitations pertinent to the spectra of the 2-hydroperoxy adduct of coelenterazine were simulated with time-dependent density functional theory. The dihedral angle of 60° of the 6-(p-hydroxy)-phenyl group relative to the imidazopyrazinone core of 2-hydroperoxycoelenterazine molecule was found to be the key factor determining the absorption of ctenophore photoproteins at 437 nm. The residues relevant to binding of the substrate and its adopting the particular rotation were also identified.

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Издание

Журнал: Photochemical & Photobiological Sciences

Выпуск журнала: Т. 20, 4

Номера страниц: 559-570

ISSN журнала: 1474905X

Издатель: Royal Society of Chemistry

Персоны

  • Tomilin F.N. (National Research Tomsk State University)
  • Rogova A.V. (Siberian Federal University)
  • Burakova L.P. (Photobiology Laboratory,Institute of Biophysics SB RAS,Federal Research Center “Krasnoyarsk Science Center SB RAS”)
  • Tchaikovskaya O.N. (National Research Tomsk State University)
  • Vysotski E.S. (Photobiology Laboratory,Institute of Biophysics SB RAS,Federal Research Center “Krasnoyarsk Science Center SB RAS”)
  • Avramov P.V. (Kyungpook National University)
  • Fedorov D.G. (Research Center for Computational Design of Advanced Functional Materials (CD-FMat),National Institute of Advanced Industrial Science and Technology (AIST))

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