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pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer
[Image: see text] The photosystem II PsbS protein triggers the photoprotective mechanism of plants by sensing the acidification of the thylakoid lumen. Despite the mechanism of action of PsbS would require a pH-dependent monomerization of the dimeric form, a clear connection between the pH-induced s...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9900633/ https://www.ncbi.nlm.nih.gov/pubmed/36662680 http://dx.doi.org/10.1021/acs.jpclett.2c03760 |
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author | Chiariello, Maria Gabriella Grünewald, Fabian Zarmiento-Garcia, Rubi Marrink, Siewert J. |
author_facet | Chiariello, Maria Gabriella Grünewald, Fabian Zarmiento-Garcia, Rubi Marrink, Siewert J. |
author_sort | Chiariello, Maria Gabriella |
collection | PubMed |
description | [Image: see text] The photosystem II PsbS protein triggers the photoprotective mechanism of plants by sensing the acidification of the thylakoid lumen. Despite the mechanism of action of PsbS would require a pH-dependent monomerization of the dimeric form, a clear connection between the pH-induced structural changes and the dimer stability is missing. Here, by applying constant pH coarse-grained and all-atom molecular dynamics simulations, we investigate the pH-dependent structural response of the PsbS dimer. We find that the pH variation leads to structural changes in the lumen-exposed helices, located at the dimeric interface, providing an effective switch between PsbS inactive and active form. Moreover, the monomerization free energies reveal that in the neutral pH conformation, where the network of H-bond interactions at the dimeric interface is destroyed, the protein–protein interaction is weaker. Our results show how the pH-dependent conformations of PsbS affect their dimerization propensity, which is at the basis of the photoprotective mechanism. |
format | Online Article Text |
id | pubmed-9900633 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-99006332023-02-07 pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer Chiariello, Maria Gabriella Grünewald, Fabian Zarmiento-Garcia, Rubi Marrink, Siewert J. J Phys Chem Lett [Image: see text] The photosystem II PsbS protein triggers the photoprotective mechanism of plants by sensing the acidification of the thylakoid lumen. Despite the mechanism of action of PsbS would require a pH-dependent monomerization of the dimeric form, a clear connection between the pH-induced structural changes and the dimer stability is missing. Here, by applying constant pH coarse-grained and all-atom molecular dynamics simulations, we investigate the pH-dependent structural response of the PsbS dimer. We find that the pH variation leads to structural changes in the lumen-exposed helices, located at the dimeric interface, providing an effective switch between PsbS inactive and active form. Moreover, the monomerization free energies reveal that in the neutral pH conformation, where the network of H-bond interactions at the dimeric interface is destroyed, the protein–protein interaction is weaker. Our results show how the pH-dependent conformations of PsbS affect their dimerization propensity, which is at the basis of the photoprotective mechanism. American Chemical Society 2023-01-20 /pmc/articles/PMC9900633/ /pubmed/36662680 http://dx.doi.org/10.1021/acs.jpclett.2c03760 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Chiariello, Maria Gabriella Grünewald, Fabian Zarmiento-Garcia, Rubi Marrink, Siewert J. pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer |
title | pH-Dependent
Conformational Switch Impacts Stability
of the PsbS Dimer |
title_full | pH-Dependent
Conformational Switch Impacts Stability
of the PsbS Dimer |
title_fullStr | pH-Dependent
Conformational Switch Impacts Stability
of the PsbS Dimer |
title_full_unstemmed | pH-Dependent
Conformational Switch Impacts Stability
of the PsbS Dimer |
title_short | pH-Dependent
Conformational Switch Impacts Stability
of the PsbS Dimer |
title_sort | ph-dependent
conformational switch impacts stability
of the psbs dimer |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9900633/ https://www.ncbi.nlm.nih.gov/pubmed/36662680 http://dx.doi.org/10.1021/acs.jpclett.2c03760 |
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