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Simple Models to Study Spectral Properties of Microbial and Animal Rhodopsins: Evaluation of the Electrostatic Effect of Charged and Polar Residues on the First Absorption Band Maxima

A typical feature of proteins from the rhodopsin family is the sensitivity of their absorption band maximum to protein amino acid composition. For this reason, studies of these proteins often require methodologies that determine spectral shift caused by amino acid substitutions. Generally, quantum m...

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Autores principales: Shtyrov, Andrey A., Nikolaev, Dmitrii M., Mironov, Vladimir N., Vasin, Andrey V., Panov, Maxim S., Tveryanovich, Yuri S., Ryazantsev, Mikhail N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8002287/
https://www.ncbi.nlm.nih.gov/pubmed/33809708
http://dx.doi.org/10.3390/ijms22063029
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author Shtyrov, Andrey A.
Nikolaev, Dmitrii M.
Mironov, Vladimir N.
Vasin, Andrey V.
Panov, Maxim S.
Tveryanovich, Yuri S.
Ryazantsev, Mikhail N.
author_facet Shtyrov, Andrey A.
Nikolaev, Dmitrii M.
Mironov, Vladimir N.
Vasin, Andrey V.
Panov, Maxim S.
Tveryanovich, Yuri S.
Ryazantsev, Mikhail N.
author_sort Shtyrov, Andrey A.
collection PubMed
description A typical feature of proteins from the rhodopsin family is the sensitivity of their absorption band maximum to protein amino acid composition. For this reason, studies of these proteins often require methodologies that determine spectral shift caused by amino acid substitutions. Generally, quantum mechanics/molecular mechanics models allow for the calculation of a substitution-induced spectral shift with high accuracy, but their application is not always easy and requires special knowledge. In the present study, we propose simple models that allow us to estimate the direct effect of a charged or polar residue substitution without extensive calculations using only rhodopsin three-dimensional structure and plots or tables that are provided in this article. The models are based on absorption maximum values calculated at the SORCI+Q level of theory for cis- and trans-forms of retinal protonated Schiff base in an external electrostatic field of charges and dipoles. Each value corresponds to a certain position of a charged or polar residue relative to the retinal chromophore. The proposed approach was evaluated against an example set consisting of twelve bovine rhodopsin and sodium pumping rhodopsin mutants. The limits of the applicability of the models are also discussed. The results of our study can be useful for the interpretation of experimental data and for the rational design of rhodopsins with required spectral properties.
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spelling pubmed-80022872021-03-28 Simple Models to Study Spectral Properties of Microbial and Animal Rhodopsins: Evaluation of the Electrostatic Effect of Charged and Polar Residues on the First Absorption Band Maxima Shtyrov, Andrey A. Nikolaev, Dmitrii M. Mironov, Vladimir N. Vasin, Andrey V. Panov, Maxim S. Tveryanovich, Yuri S. Ryazantsev, Mikhail N. Int J Mol Sci Article A typical feature of proteins from the rhodopsin family is the sensitivity of their absorption band maximum to protein amino acid composition. For this reason, studies of these proteins often require methodologies that determine spectral shift caused by amino acid substitutions. Generally, quantum mechanics/molecular mechanics models allow for the calculation of a substitution-induced spectral shift with high accuracy, but their application is not always easy and requires special knowledge. In the present study, we propose simple models that allow us to estimate the direct effect of a charged or polar residue substitution without extensive calculations using only rhodopsin three-dimensional structure and plots or tables that are provided in this article. The models are based on absorption maximum values calculated at the SORCI+Q level of theory for cis- and trans-forms of retinal protonated Schiff base in an external electrostatic field of charges and dipoles. Each value corresponds to a certain position of a charged or polar residue relative to the retinal chromophore. The proposed approach was evaluated against an example set consisting of twelve bovine rhodopsin and sodium pumping rhodopsin mutants. The limits of the applicability of the models are also discussed. The results of our study can be useful for the interpretation of experimental data and for the rational design of rhodopsins with required spectral properties. MDPI 2021-03-16 /pmc/articles/PMC8002287/ /pubmed/33809708 http://dx.doi.org/10.3390/ijms22063029 Text en © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Shtyrov, Andrey A.
Nikolaev, Dmitrii M.
Mironov, Vladimir N.
Vasin, Andrey V.
Panov, Maxim S.
Tveryanovich, Yuri S.
Ryazantsev, Mikhail N.
Simple Models to Study Spectral Properties of Microbial and Animal Rhodopsins: Evaluation of the Electrostatic Effect of Charged and Polar Residues on the First Absorption Band Maxima
title Simple Models to Study Spectral Properties of Microbial and Animal Rhodopsins: Evaluation of the Electrostatic Effect of Charged and Polar Residues on the First Absorption Band Maxima
title_full Simple Models to Study Spectral Properties of Microbial and Animal Rhodopsins: Evaluation of the Electrostatic Effect of Charged and Polar Residues on the First Absorption Band Maxima
title_fullStr Simple Models to Study Spectral Properties of Microbial and Animal Rhodopsins: Evaluation of the Electrostatic Effect of Charged and Polar Residues on the First Absorption Band Maxima
title_full_unstemmed Simple Models to Study Spectral Properties of Microbial and Animal Rhodopsins: Evaluation of the Electrostatic Effect of Charged and Polar Residues on the First Absorption Band Maxima
title_short Simple Models to Study Spectral Properties of Microbial and Animal Rhodopsins: Evaluation of the Electrostatic Effect of Charged and Polar Residues on the First Absorption Band Maxima
title_sort simple models to study spectral properties of microbial and animal rhodopsins: evaluation of the electrostatic effect of charged and polar residues on the first absorption band maxima
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8002287/
https://www.ncbi.nlm.nih.gov/pubmed/33809708
http://dx.doi.org/10.3390/ijms22063029
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