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H2O-Bridged Proton-Transfer Channel in Emitter Species Formation in Obelin Bioluminescence / S. F. Chen, E. S. Vysotski, Y. J. Liu // J. Phys. Chem. B. - 2021. - Vol. 125, Is. 37. - P10452-10458, DOI 10.1021/acs.jpcb.1c03985. - Cited References:50. - This work was supported by the Program of Shanghai Institute of Technology (no. YJ2016-42), the National Natural Science Foundation of China (21973005 and 21911530094), and the Russian Foundation for Basic Research (20-04-00085 and 19-14-53004). . - ISSN 1520-6106. - ISSN 1520-5207

РУБ Chemistry, Physical
Рубрики:
CHEMILUMINESCENT DECOMPOSITION
   FLUORESCENCE-SPECTRA
   MECHANISM
   QM/MM
Аннотация: Bioluminescence of a number of marine organisms is conditioned by Ca2+-regulated photoprotein (CaRP) with coelenterazine as the reaction substrate. The reaction product, coelenteramide, at the first singlet excited state (S-1) is the emitter of CaRP. The S-1-state coelenteramide is produced via the decomposition of coelenterazine dioxetanone. Experiments suggested that the neutral S-1-coelenteramide is the primary emitter species. This supposition contradicts with theoretical calculations showing that the anionic S-1-coelenteramide is a primary product of the decomposition of coelenterazine dioxetanone. In this study, applying molecular dynamic (MD) simulations and the hybrid quantum mechanics/molecular mechanics (QM/MM) method, we investigated a proton-transfer (PT) process taking place in CaRP obelin from Obelia longissima for emitter formation. Our calculations demonstrate a concerted PT process with a water molecule as a bridge between anionic S-1-coelenteramide and the nearest histidine residue. The low activation barrier as well as the strong hydrogen-bond network between the proton donor and the proton acceptor suggests a fast PT process comparable with that of the lifetime of excited anionic S-1-coelenteramide. The existence of the PT process eliminates the discrepancy between experimental and theoretical studies. The fast PT process at emitter formation can also take place in other CaRPs.

WOS
Держатели документа:
Shanghai Inst Technol, Sch Chem & Environm Engn, Shanghai 201418, Peoples R China.
Fed Res Ctr Krasnoyarsk Sci Ctr SB RAS, Inst Biophys SB RAS, Photo Biol Lab, Krasnoyarsk 660036, Russia.
Beijing Normal Univ Zhuhai, Ctr Adv Mat Res, Adv Inst Nat Sci, Zhuhai 519087, Peoples R China.
Beijing Normal Univ, Coll Chem, Key Lab Theoret & Computat Photochem, Minist Educ, Beijing 100875, Peoples R China.

Доп.точки доступа:
Chen, Shu-Feng; Vysotski, Eugene S.; Liu, Ya-Jun; Vysotski, Eugene; Program of Shanghai Institute of Technology [YJ2016-42]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [21973005, 21911530094]; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [20-04-00085, 19-14-53004]

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