Shielding and Beyond: The Roles of Glycans in SARS-CoV-2 Spike Protein

BioRxiv : the Preprint Server for Biology
Lorenzo CasalinoRommie E Amaro

Abstract

The ongoing COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has resulted in more than 7,000,000 infections and 400,000 deaths worldwide to date. Antibody development efforts mainly revolve around the extensively glycosylated SARSCoV-2 spike (S) protein, which mediates the host cell entry by binding to the angiotensin-converting enzyme 2 (ACE2). In the context of vaccine design, similar to many other viruses, the SARS-CoV-2 spike utilizes a glycan shield to thwart the host immune response. Here, we built a full-length model of glycosylated SARS-CoV-2 S protein, both in the open and closed states, augmenting the available structural and biological data. Multiple microsecond-long, all-atom molecular dynamics simulations were used to provide an atomistic perspective on the glycan shield and the protein structure, stability, and dynamics. End-to-end accessibility analyses outline a complete overview of the vulnerabilities of the glycan shield of SARS-CoV-2 S protein, which can be harnessed for vaccine development. In addition, a dynamic analysis of the main antibody epitopes is provided. Finally, beyond shielding, a possible structural role of N-glycans at N165 and N234 is hypothesized to mod...Continue Reading

Citations

Oct 3, 2020·Frontiers in Molecular Biosciences·Giulia PalermoValentina Tozzini
Jun 28, 2020·Journal of Virology·John P Moore, P J Klasse
Oct 28, 2020·The Protein Journal·Shanzay SuhailSanchita Hati
Mar 22, 2021·Communications Chemistry·Mia I Zol-Hanlon, Benjamin Schumann

Methods Mentioned

BETA
X-ray
glycosylation
biolayer interferometry
PCA

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