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Article

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Accepted version

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2019-11-12

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/169992

Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers

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https://doi.org/10.1021/acs.jpclett.9b02861

Abstract

Due to the poor aqueous solubility of retinoids, evolution has tuned their binding to cellular proteins to address specialized physiological roles by modulating uptake, storage, and delivery to specific targets. With the aim to disentangle the structure-function relationships in these proteins and disclose clues for engineering selective carriers, the binding mechanism of the two most abundant retinol-binding isoforms was explored by using enhanced sampling molecular dynamics simulations and surface plasmon resonance. The distinctive dynamics of the entry portal site in the holo species was crucial to modulate retinol dissociation. Remarkably, this process is controlled at large extent by the replacement of Ile by Leu in the two isoforms, thus suggesting that a fine control of ligand release can be achieved through a rigorous selection of conservative mutations in accessory sites.

Subject

Proteïnes, Retinoides, Isòmers òptics

Subject (English)

Proteins, Retinoids, Optical isomers

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Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia)
Articles publicats en revistes (Farmàcia, Tecnologia Farmacèutica i Fisicoquímica)
Articles publicats en revistes (Institut de Biomedicina (IBUB))

Citation

ESTARELLAS, Carolina, et al. Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers. Journal of Physical Chemistry Letters. 2019. Vol. 10, num. 23, pags. 7333-7339. ISSN 1948-7185. [consulted: 13 of August of 2026]. Available at: https://hdl.handle.net/2445/169992

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