9CJQ

X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants 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, C, D (A, B, C, D)	main protease	polymer	307	33912.7	4	UniProt (P0DTD1) Pfam (PF05409)	Severe acute respiratory syndrome coronavirus 2
2	E, G, H, J (A, B, C, D)	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	4	Chemie (7YY)
3	F, I (A, C)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
4	K, L, M, N (A, B, C, D)	water	water		18.0	175	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 307 (UniProt: P0DTD1)

PDB	External Database	Details
Ile 21	Thr 3284	engineered mutation
Phe 50	Leu 3313	engineered mutation
Ala 144	Ser 3407	engineered mutation
Val 166	Glu 3429	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	135650.8
Non-Polymers*	Number of molecules	6
	Total formula weight	2251.6
All*	Total formula weight	137902.5

*Water molecules are not included.