8DZ0

Crystal Structure of SARS-CoV-2 Main protease in complex with Ensitrelvir

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 nsp5	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	3	Chemie (DMS)
3	A, B	6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione	non-polymer		531.9	2	Chemie (7YY)
4		water	water		18.0	44	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67651.1
Non-Polymers*	Number of molecules	5
	Total formula weight	1298.2
All*	Total formula weight	68949.2

*Water molecules are not included.