6P6V

HCV NS3/4A protease domain of genotype 5a in complex with glecaprevir

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Non-structural protein 4A,Serine protease NS3	polymer	203	21370.4	1	UniProt (O91936) Pfam (PF02907) In PDB	Hepatitis C virus genotype 5a (isolate SA13) (HCV)
2	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	A	(3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide	non-polymer		838.9	1	Chemie (O31)
6		water	water		18.0	225	Chemie (HOH)

Sequence modifications

A: 990 - 1000 (UniProt: O91936)

PDB	External Database	Details
Gly 980	-	expression tag
Ser 981	-	expression tag
His 982	-	expression tag
Met 983	-	expression tag
Ala 984	-	expression tag
Ser 985	-	expression tag
Met 986	-	expression tag
Lys 987	-	expression tag
Lys 988	-	expression tag
Lys 989	-	expression tag

A: 1004 - 1182 (UniProt: O91936)

PDB	External Database	Details
Ser 1001	-	linker
Gly 1002	-	linker
Asp 1003	-	linker
Glu 1013	Val 1040	engineered mutation
Glu 1014	Leu 1041	engineered mutation
Gln 1017	Ile 1044	engineered mutation
Glu 1018	Ile 1045	engineered mutation
Gln 1021	Leu 1048	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	21370.4
Non-Polymers*	Number of molecules	4
	Total formula weight	1001.8
All*	Total formula weight	22372.2

*Water molecules are not included.