About: Elucidation of cryptic and allosteric pockets within the SARS-CoV-2 protease

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About: Elucidation of cryptic and allosteric pockets within the SARS-CoV-2 protease Goto Sponge NotDistinct Permalink

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	Elucidation of cryptic and allosteric pockets within the SARS-CoV-2 protease
Creator	Mccammon, J Amaro, Rommie Sztain, Terra
source	BioRxiv; Medline; PMC
abstract	The SARS-CoV-2 pandemic has rapidly spread across the globe, posing an urgent health concern. Many quests to computationally identify treatments against the virus rely on in silico small molecule docking to experimentally determined structures of viral proteins. One limit to these approaches is that protein dynamics are often unaccounted for, leading to overlooking transient, druggable conformational states. Using Gaussian accelerated molecular dynamics to enhance sampling of conformational space, we identified cryptic pockets within the SARS-CoV-2 main protease, including some within regions far from the active site and assed their druggability. These pockets can aid in virtual screening efforts to identify a protease inhibitor for the treatment of COVID-19.
has issue date	2020-07-24(xsd:dateTime)
bibo:doi	10.1101/2020.07.23.218784
bibo:pmid	32743587
has license	no-cc
sha1sum (hex)	e8aa397d2c828d72f68fc72736b3313fc62d7d83
schema:url	https://doi.org/10.1101/2020.07.23.218784
resource representing a document's title	Elucidation of cryptic and allosteric pockets within the SARS-CoV-2 protease
has PubMed Central identifier	PMC7386507
has PubMed identifier	32743587
schema:publication	bioRxiv
resource representing a document's body	covid:e8aa397d2c828d72f68fc72736b3313fc62d7d83#body_text
is schema:about of	named entity 'conformational' named entity 'viral' named entity 'SARS-CoV-2' named entity 'PDB' named entity 'cryptic' »more»

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