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Issue 14, 2021

Uncovering the interactions driving carotenoid binding in light-harvesting complexes

Author affiliations

Abstract

Carotenoids are essential constituents of plant light-harvesting complexes (LHCs), being involved in protein stability, light harvesting, and photoprotection. Unlike chlorophylls, whose binding to LHCs is known to require coordination of the central magnesium, carotenoid binding relies on weaker intermolecular interactions (such as hydrogen bonds and van der Waals forces), whose character is far more elusive. Here we addressed the key interactions responsible for carotenoid binding to LHCs by combining molecular dynamics simulations and polarizable quantum mechanics/molecular mechanics calculations on the major LHC, LHCII. We found that carotenoid binding is mainly stabilized by van der Waals interactions with the surrounding chlorophyll macrocycles rather than by hydrogen bonds to the protein, the latter being more labile than predicted from structural data. Furthermore, the interaction network in the binding pockets is relatively insensitive to the chemical structure of the embedded carotenoid. Our results are consistent with a number of experimental data and challenge the role played by specific interactions in the assembly of pigment-protein complexes.

Graphical abstract: Uncovering the interactions driving carotenoid binding in light-harvesting complexes

Supplementary files

Article information


Submitted
05 Jan 2021
Accepted
14 Feb 2021
First published
15 Feb 2021

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2021,12, 5113-5122
Article type
Edge Article

Uncovering the interactions driving carotenoid binding in light-harvesting complexes

V. Mascoli, N. Liguori, L. Cupellini, E. Elias, B. Mennucci and R. Croce, Chem. Sci., 2021, 12, 5113 DOI: 10.1039/D1SC00071C

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