About: Flexibility and mobility of SARS-CoV-2-related protein structures

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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	Flexibility and mobility of SARS-CoV-2-related protein structures
Creator	Römer, Rudolf Römer, Navodya Wallis, A
source	BioRxiv
abstract	The worldwide CoVid-19 pandemic has led to an unprecedented push across the whole of the scientific community to develop a potent antiviral drug and vaccine as soon as possible. Existing academic, governmental and industrial institutions and companies have engaged in large-scale screening of existing drugs, in vitro, in vivo and in silico. Here, we are using in silico modelling of SARS-CoV-2 drug targets, i.e. SARS-CoV-2 protein structures as deposited on the Protein Databank (PDB). We study their flexibility, rigidity and mobility, an important first step in trying to ascertain their dynamics for further drug-related docking studies. We are using a recent protein flexibility modelling approach, combining protein structural rigidity with possible motion consistent with chemical bonds and sterics. For example, for the SARS-CoV-2 spike protein in the open configuration, our method identifies a possible further opening and closing of the S1 subunit through movement of SB domain. With full structural information of this process available, docking studies with possible drug structures are then possible in silico. In our study, we present full results for the more than 200 thus far published SARS-CoV-2-related protein structures in the PDB.
has issue date	2020-07-12(xsd:dateTime)
bibo:doi	10.1101/2020.07.12.199364
has license	biorxiv
sha1sum (hex)	32a9a537d1aa69732973d74d89ee2e91fc55aab0
schema:url	https://doi.org/10.1101/2020.07.12.199364
resource representing a document's title	Flexibility and mobility of SARS-CoV-2-related protein structures
schema:publication	bioRxiv
resource representing a document's body	covid:32a9a537d1aa69732973d74d89ee2e91fc55aab0#body_text
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