Tipus de document
ArticleVersió
Versió publicadaData de publicació
Llicència de publicació
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/200287
Omicron Mutations Increase Interdomain Interactions and Reduce Epitope Exposure in the SARS-CoV-2 Spike
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
Omicron BA.1 is a highly infectious variant of SARS-CoV-2 that carries more than thirty mutations on the spike protein in comparison to the Wuhan wild type (WT). Some of the Omicron mutations, located on the receptor binding domain (RBD), are exposed to the surrounding solvent and are known to help evade immunity. However, the impact of buried mutations on the RBD conformations and on the mechanics of the spike opening is less evident. Here, we use all-atom molecular dynamics (MD) simulations with metadynamics to characterize the thermodynamic RBD-opening ensemble, identifying significant differences between WT and Omicron. Specifically, the Omicron mutations S371L, S373P, and S375F make more RBD interdomain contacts during the spike's opening. Moreover, Omicron takes longer to reach the transition state than WT. It stabilizes up-state conformations with fewer RBD epitopes exposed to the solvent, potentially favoring immune or antibody evasion.© 2023 The Author(s).
Matèries
Matèries (anglès)
Citació
Citació
WIECZÓR, Milosz, et al. Omicron Mutations Increase Interdomain Interactions and Reduce Epitope Exposure in the SARS-CoV-2 Spike. Iscience. 2023. Vol. vol 26, num. 2. ISSN 2589-0042. [consulted: 4 of August of 2026]. Available at: https://hdl.handle.net/2445/200287