7P2G

Identification of low micromolar SARS-CoV-2 Mpro inhibitors from hits identified by in silico screens

Summary for 7P2G

Entry DOI	10.2210/pdb7p2g/pdb
Descriptor	3C-like proteinase, (4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide (3 entities in total)
Functional Keywords	sars-cov-2, mpro, inhibitor, protease, hydrolase
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
Total number of polymer chains	1
Total formula weight	34217.74
Authors	Rempel, S.,Halazonetis, T.D. (deposition date: 2021-07-05, release date: 2022-05-04, Last modification date: 2024-01-31)
Primary citation	Rossetti, G.G.,Ossorio, M.A.,Rempel, S.,Kratzel, A.,Dionellis, V.S.,Barriot, S.,Tropia, L.,Gorgulla, C.,Arthanari, H.,Thiel, V.,Mohr, P.,Gamboni, R.,Halazonetis, T.D. Non-covalent SARS-CoV-2 M pro inhibitors developed from in silico screen hits. Sci Rep, 12:2505-2505, 2022 Cited by PubMed: 35169179 DOI: 10.1038/s41598-022-06306-4 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.5 Å)

Structure validation