Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design.
Journal
The journal of physical chemistry letters
ISSN: 1948-7185
Titre abrégé: J Phys Chem Lett
Pays: United States
ID NLM: 101526034
Informations de publication
Date de publication:
06 May 2021
06 May 2021
Historique:
pubmed:
27
4
2021
medline:
13
5
2021
entrez:
26
4
2021
Statut:
ppublish
Résumé
The catalytic reaction in SARS-CoV-2 main protease is activated by a proton transfer (PT) from Cys145 to His41. The same PT is likely also required for the covalent binding of some inhibitors. Here we use a multiscale computational approach to investigate the PT thermodynamics in the apo enzyme and in complex with two potent inhibitors, N3 and the α-ketoamide
Identifiants
pubmed: 33900080
doi: 10.1021/acs.jpclett.1c00425
pmc: PMC8097931
doi:
Substances chimiques
Antiviral Agents
0
Protease Inhibitors
0
Protons
0
Viral Matrix Proteins
0
membrane protein, SARS-CoV-2
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
4195-4202Commentaires et corrections
Type : UpdateOf
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