About: Crystal structure of SARS-CoV-2 main protease in complex with a Chinese herb inhibitor shikonin

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About: Crystal structure of SARS-CoV-2 main protease in complex with a Chinese herb inhibitor shikonin Goto Sponge NotDistinct Permalink

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Crystal structure of SARS-CoV-2 main protease in complex with a Chinese herb inhibitor shikonin
Creator	Zhang, Yan Li, Jian Jiang, Feng Zhang, Jin Duan, Jingjing Zhou, Huan Wang, Qisheng Lin, Cheng Mccormick, Peter Zhong, Fanglin Zhou, Xuelan
Source	BioRxiv
abstract	Main protease (Mpro, also known as 3CLpro) has a major role in the replication of coronavirus life cycle and is one of the most important drug targets for anticoronavirus agents. Here we report the crystal structure of main protease of SARS-CoV-2 bound to a previously identified Chinese herb inhibitor shikonin at 2.45 angstrom resolution. Although the structure revealed here shares similar overall structure with other published structures, there are several key differences which highlight potential features that could be exploited. The catalytic dyad His41-Cys145 undergoes dramatic conformational changes, and the structure reveals an unusual arrangement of oxyanion loop stabilized by the substrate. Binding to shikonin and binding of covalent inhibitors show different binding modes, suggesting a diversity in inhibitor binding. As we learn more about different binding modes and their structure-function relationships, it is probable that we can design more effective and specific drugs with high potency that can serve as effect SARS-CoV-2 anti-viral agents.
has issue date	2020-06-17(xsd:dateTime)
bibo:doi	10.1101/2020.06.16.155812
has license	biorxiv
sha1sum (hex)	833716d3a336b2c2defd347d0788cf3197719428
schema:url	https://doi.org/10.1101/2020.06.16.155812
resource representing a document's title	Crystal structure of SARS-CoV-2 main protease in complex with a Chinese herb inhibitor shikonin
schema:publication	bioRxiv
resource representing a document's body	covid:833716d3a336b2c2defd347d0788cf3197719428#body_text
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