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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 RAL-THA-4aa06b95-7 (Mpro-P0578)

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	5	Chemie (DMS)
3	A	(4S)-6-chloro-N-(isoquinolin-4-yl)-4-(2-methoxyethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide	non-polymer		395.9	1	Chemie (QOU)
4		water	water		18.0	276	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67651.1
Non-Polymers*	Number of molecules	6
	Total formula weight	786.5
All*	Total formula weight	68437.6

*Water molecules are not included.