4I33

Crystal structure of HCV NS3/4A R155K protease complexed with compound 4

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)	Genome polyprotein	polymer	187	19766.8	2	UniProt (P26662) Pfam (PF02907)	Hepatitis C virus (HCV)	Core protein p21, Capsid protein C, p21, Core protein p19, Envelope glycoprotein E1, gp32, gp35, Envelope glycoprotein E2, NS1, gp68, gp70, p7, Protease NS2-3, p23, Serine protease NS3, Hepacivirin, NS3P, p70, Non-structural protein 4A, NS4A, p8, Non-structural protein 4B, NS4B, p27, Non-structural protein 5A, NS5A, p56, RNA-directed RNA polymerase, NS5B, p68
2	C, D (C, D)	HCV non-structural protein 4A	polymer	17	1815.3	2	UniProt (P26662)	Hepatitis C virus
3	E, G (A, B)	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
4	F, H (A, B)	(2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide	non-polymer		818.0	2	Chemie (1BV)
5	I, J, K, L (A, B, C, D)	water	water		18.0	125	Chemie (HOH)

Sequence modifications

A, B: 1 - 182 (UniProt: P26662)

PDB	External Database	Details
Met 0	-	EXPRESSION TAG
Ile 114	Val 1140	CONFLICT
Val 132	Ile 1158	CONFLICT
Lys 155	Arg 1181	ENGINEERED MUTATION
Ala 181	-	EXPRESSION TAG
Lys 183	-	EXPRESSION TAG
Lys 184	-	EXPRESSION TAG
Lys 185	-	EXPRESSION TAG
Lys 186	-	EXPRESSION TAG

C, D: 221 - 234 (UniProt: P26662)

PDB	External Database	Details
Lys 219	-	INSERTION
Lys 220	-	INSERTION
Lys 235	-	INSERTION

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	43164.2
Non-Polymers*	Number of molecules	4
	Total formula weight	1681.9
All*	Total formula weight	44846.1

*Water molecules are not included.