About: Identifying Key Determinants of SARS-CoV-2/ACE2 Tight Interaction

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An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.inria.fr associated with source document(s)

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Identifying Key Determinants of SARS-CoV-2/ACE2 Tight Interaction
Creator	Jha, Ramesh Ngo, Van
source	BioRxiv
abstract	SARS-CoV-2 virus, the causative agent of Covid-19, has fired up a global pandemic. The virus interacts with the human receptor angiotensin-converting enzyme 2 (ACE2) for invasion via receptor binding domain (RBD) on its spike protein. To provide a deeper understanding of this interaction, we performed microsecond simulations of the RBD-ACE2 complex for SARS- CoV-2 and compared it with the closely related SARS-CoV discovered in 2003. We show residues in the RBD of SARS-CoV-2 that were mutated from SARS-CoV, collectively help make RBD anchor much stronger to the N-terminal part of ACE2 than the corresponding residues on RBD of SARS-CoV. This would result in reduced dissociation rate of SARS-CoV-2 from human recep- tor protein compared to SARS-CoV. This phenomenon was consistently observed in simulations beyond 500 ns and was reproducible across different force fields. Altogether, our study shed light on the key residues and their dynamics at the virus spike and human receptor binding interface and advance our knowledge for the development of diagnostics and therapeutics to combat the pandemic efficiently.
has issue date	2020-07-13(xsd:dateTime)
bibo:doi	10.1101/2020.07.13.199562
has license	biorxiv
sha1sum (hex)	52b60c752f34232e51b18575942dddfaf5475e32
schema:url	https://doi.org/10.1101/2020.07.13.199562
resource representing a document's title	Identifying Key Determinants of SARS-CoV-2/ACE2 Tight Interaction
schema:publication	bioRxiv
resource representing a document's body	covid:52b60c752f34232e51b18575942dddfaf5475e32#body_text
is schema:about of	named entity 'efficiently' named entity 'SARS-CoV' named entity 'anchor' named entity 'RBD' named entity 'residues' »more»

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