7P2G

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

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	3C-like proteinase	polymer	306	33825.5	1	UniProt (A0A7L9RWV7) Pfam (PF05409) UniProt (by SIFTS) (P0DTD1) In PDB	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-2)	Growth factor-like peptide,Guanine-N7 methyltransferase,Helicase,Host translation inhibitor nsp1,Leader protein,NendoU,Non-structural protein 10,Non-structural protein 2,Non-structural protein 3,Non-structural protein 4,Non-structural protein 6,Non-structural protein 7,Non-structural protein 8,Non-structural protein 9,ORF1ab polyprotein,Papain-like proteinase,RNA-directed RNA polymerase,Replicase polyprotein 1ab,Uridylate-specific endoribonuclease,p65 homolog
2	A	(4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide	non-polymer		392.2	1	Chemie (4N0)
3		water	water		18.0	8	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33825.5
Non-Polymers*	Number of molecules	1
	Total formula weight	392.2
All*	Total formula weight	34217.7

*Water molecules are not included.