7GNS

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 MAT-POS-50a80394-1 (Mpro-P3050)

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	11	Chemie (DMS)
3	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
4	A, B	1-{[(3'S,4'R)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile	non-polymer		521.0	2	Chemie (S6K)
5		water	water		18.0	428	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67651.1
Non-Polymers*	Number of molecules	14
	Total formula weight	1937.0
All*	Total formula weight	69588.1

*Water molecules are not included.