7GNJ

Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-976a33d5-1 (Mpro-P2724)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	3C-like proteinase	polymer	306	33825.5	2	UniProt (P0DTD1) Pfam (PF05409) In PDB	Severe acute respiratory syndrome coronavirus 2	3CL-PRO, 3CLp, Main protease, Mpro, Non-structural protein 5, nsp5, SARS coronavirus main proteinase
2	A, B	DIMETHYL SULFOXIDE	non-polymer		78.1	16	Chemie (DMS)
3	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
4	A, B	1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide	non-polymer		474.9	2	Chemie (RZU)
5		water	water		18.0	663	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67651.1
Non-Polymers*	Number of molecules	19
	Total formula weight	2235.5
All*	Total formula weight	69886.6

*Water molecules are not included.