10DV

Room Temperature X-Ray Structure of SARS CoV-2 Main Protease Intermediate Precursor 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 (A, B)	Replicase polyprotein 1ab,Immunoglobulin G-binding protein G	polymer	373	41332.7	2	UniProt (P0DTD1) UniProt (P19909) Pfam (PF05409)	Homo sapiens (human)	pp1ab,ORF1ab polyprotein,IgG-binding protein G
2	C, D (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) PubChem (162533924)
3	E, F (A, B)	water	water		18.0	124	Chemie (HOH)

Sequence modifications

A, B: 1 - 309 (UniProt: P0DTD1)

PDB	External Database	Details
Ala 145	Cys 3408	engineered mutation
Met 310	-	linker
Gln 311	-	linker

A, B: 312 - 365 (UniProt: P19909)

PDB	External Database	Details
Leu 366	-	expression tag
Glu 367	-	expression tag
His 368	-	expression tag
His 369	-	expression tag
His 370	-	expression tag
His 371	-	expression tag
His 372	-	expression tag
His 373	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	82665.3
Non-Polymers*	Number of molecules	2
	Total formula weight	1063.8
All*	Total formula weight	83729.1

*Water molecules are not included.