9CJU

Structure of SARS-CoV-2 main protease in complex with Bofutrelvir in orthorhombic form

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Non-structural protein 7	polymer	305	33697.4	2	UniProt (P0DTD1) Pfam (PF05409)	Severe acute respiratory syndrome coronavirus 2	nsp7
2	C, J (A, B)	~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide	non-polymer		452.5	2	BIRD (PRD_002347) Chemie (FHR)
3	D, E, F, H, K... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	6	Chemie (EDO)
4	G, I (A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
5	M, N (A, B)	water	water		18.0	449	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67394.8
Non-Polymers*	Number of molecules	10
	Total formula weight	1489.7
All*	Total formula weight	68884.6

*Water molecules are not included.