Contact residue contributions to interaction energies between SARS-CoV-1 spike proteins and human ACE2 receptors.

ABSTRACT: Several viruses of the corona family interact, via their spike (S) proteins, with human cellular receptors. Spike proteins of SARS-CoV-1 and SARS-CoV-2 virions, being structurally related but not identical, mediate attachment to the human angiotensin-converting enzyme 2 (hACE2) receptor in similar but non-identical ways. Molecular-level understanding of interactions between spike proteins and hACE2 can aid strategies for blocking attachment of SARS-CoV-1, a potentially reemerging health threat, to human cells. We have identified dominant molecular-level interactions, some attractive and some repulsive, between the receptor binding domain of SARS-CoV-1 spike proteins (S-RBD) and hACE2. We performed fragment-based quantum-biochemical calculations which directly relate biomolecular structure

SUBMITTER: Rodriguez JH 

PROVIDER: S-EPMC7806713 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature