8V8E

Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV)

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	207	22978.1	2	UniProt (P0DTD1) Pfam (PF05409) In PDB	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-2)	3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase
2	C	peptide	polymer	9	1012.0	1		Severe acute respiratory syndrome coronavirus 2
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	164	Chemie (HOH)

Sequence modifications

A, B: 1 - 199 (UniProt: P0DTD1)

PDB	External Database	Details
Leu 200	-	expression tag
Glu 201	-	expression tag
His 202	-	expression tag
His 203	-	expression tag
His 204	-	expression tag
His 205	-	expression tag
His 206	-	expression tag
His 207	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	46968.3
Non-Polymers*	Number of molecules	2
	Total formula weight	1063.8
All*	Total formula weight	48032.1

*Water molecules are not included.