A graph-based approach identifies dynamic H-bond communication networks in spike protein S of SARS-CoV-2.

ABSTRACT: Corona virus spike protein S is a large homo-trimeric protein anchored in the membrane of the virion particle. Protein S binds to angiotensin-converting-enzyme 2, ACE2, of the host cell, followed by proteolysis of the spike protein, drastic protein conformational change with exposure of the fusion peptide of the virus, and entry of the virion into the host cell. The structural elements that govern conformational plasticity of the spike protein are largely unknown. Here, we present a methodology that relies upon graph and centrality analyses, augmented by bioinformatics, to identify and characterize large H-bond clusters in protein structures. We apply this methodology to protein S ectodomain and find that, in the closed conformation, the three protomers of protein S bring the same contribu

SUBMITTER: Karathanou K 

PROVIDER: S-EPMC7481144 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature