7GNK

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 ALP-POS-ecbed2ba-12 (Mpro-P2730)

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	18	Chemie (DMS)
3	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
4	A, B	2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide	non-polymer		475.0	2	Chemie (S0X)
5		water	water		18.0	436	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67651.1
Non-Polymers*	Number of molecules	21
	Total formula weight	2391.8
All*	Total formula weight	70042.9

*Water molecules are not included.