Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2

Тип документаJournal Article
Дата публикации2021-01-01
Название журналаJournal of Physical Chemistry Letters
ИздательAmerican Chemical Society
КвартильQ1
ISSN19487185
  • Physical and Theoretical Chemistry
  • General Materials Science
Краткое описание
The role of protonation states of the chromophore and its neighboring amino acid side chains of the reversibly switching fluorescent protein rsEGFP2 upon photoswitching is characterized by molecular modeling methods. Numerous conformations of the chromophore-binding site in computationally derived model systems are obtained using the quantum chemistry and QM/MM approaches. Excitation energies are computed using the extended multiconfigurational quasidegenerate perturbation theory (XMCQDPT2). The obtained structures and absorption spectra allow us to provide an interpretation of the observed structural and spectral properties of rsEGFP2 in the active ON and inactive OFF states. The results demonstrate that in addition to the dominating anionic and neutral forms of the chromophore, the cationic and zwitterionic forms may participate in the photoswitching of rsEGFP2. Conformations and protonation forms of the Glu223 and His149 side chains in the chromophore-binding site play an essential role in stabilizing specific protonation forms of the chromophore.
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1. Grigorenko B.L. и др. Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2 // The Journal of Physical Chemistry Letters. 2021. Т. 12. № 34. С. 8263–8271.
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TY - JOUR

DO - 10.1021/acs.jpclett.1c02415

UR - http://dx.doi.org/10.1021/acs.jpclett.1c02415

TI - Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2

T2 - The Journal of Physical Chemistry Letters

AU - Grigorenko, Bella L.

AU - Domratcheva, Tatiana

AU - Polyakov, Igor V.

AU - Nemukhin, Alexander V.

PY - 2021

DA - 2021/08/23

PB - American Chemical Society (ACS)

SP - 8263-8271

IS - 34

VL - 12

SN - 1948-7185

SN - 1948-7185

ER -

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@article{2021,

doi = {10.1021/acs.jpclett.1c02415},

url = {https://doi.org/10.1021%2Facs.jpclett.1c02415},

year = 2021,

month = {aug},

publisher = {American Chemical Society ({ACS})},

volume = {12},

number = {34},

pages = {8263--8271},

author = {Bella L. Grigorenko and Tatiana Domratcheva and Igor V. Polyakov and Alexander V. Nemukhin},

title = {Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein {rsEGFP}2}

}

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Grigorenko, Bella L. et al. “Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2.” The Journal of Physical Chemistry Letters 12.34 (2021): 8263–8271. Crossref. Web.