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  Protonation states of molecular groups in the chromophore-binding site modulate properties of the reversibly switchable fluorescent protein rsEGFP2

Grigorenko, B. L., Domratcheva, T., Polyakov, I. V., & Nemukhin, A. V. (2021). 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, 8263-8271. doi:10.1021/acs.jpclett.1c02415.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-F3C8-4 Version Permalink: https://hdl.handle.net/21.11116/0000-0009-78C7-0
Genre: Journal Article

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https://doi.org/10.33774/chemrxiv-2021-j5wbd (Preprint)
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 Creators:
Grigorenko, Bella L., Author
Domratcheva, Tatiana1, Author           
Polyakov, Igor V., Author
Nemukhin, Alexander V., Author
Affiliations:
1Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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Free keywords: fluorescent proteins; rsEGFP2; photoswitching; absorption spectra; proton wires; hydrogen bonds; quantum chemistry; QM/MM
 Abstract: 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 interpretation of the observed structural and spectral properties of rsEGFP2 in the active ON- and inactive OFF-states. To identify intermediates along the routes of chromophore transformations between the ON- and OFF-states, molecular dynamics trajectories with the QM/MM potentials are examined. 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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Language(s): eng - English
 Dates: 2021-07-252021-08-192021-08-23
 Publication Status: Issued
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: URI: https://chemrxiv.org/engage/chemrxiv/article-details/60fd0de07bf0c920d4609fa9
DOI: 10.1021/acs.jpclett.1c02415
 Degree: -

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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 12 Sequence Number: - Start / End Page: 8263 - 8271 Identifier: ISSN: 1948-7185
CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185