4A92

Full-length HCV NS3-4A protease-helicase in complex with a macrocyclic protease inhibitor.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	SERINE PROTEASE NS3	polymer	666	70823.4	2	UniProt (P26663) Pfam (PF02907) Pfam (PF07652) Pfam (PF22027) In PDB	HEPATITIS C VIRUS (HCV)	NS3-4A, HEPACIVIRIN, NS3P, P70
2	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	A, B	(1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE	non-polymer		868.0	2	Chemie (F9K)
4		water	water		18.0	202	Chemie (HOH)

Sequence modifications

A, B: -13 - -1 (UniProt: P26663)

PDB	External Database	Details
Met -34	-	expression tag
Gly -33	-	expression tag
Ser -32	-	expression tag
Ser -31	-	expression tag
His -30	-	expression tag
His -29	-	expression tag
His -28	-	expression tag
His -27	-	expression tag
His -26	-	expression tag
His -25	-	expression tag
Ser -24	-	expression tag
Ser -23	-	expression tag
Gly -22	-	expression tag
Leu -21	-	expression tag
Val -20	-	expression tag
Pro -19	-	expression tag
Arg -18	-	expression tag
Gly -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
Met -14	-	expression tag

A, B: 3 - 631 (UniProt: P26663)

PDB	External Database	Details
Ser 0	-	linker
Gly 1	-	linker
Ser 2	-	linker
Gly 66	Ala 1092	conflict
Gln 86	Pro 1112	conflict
Ala 87	Lys 1113	conflict
Ser 147	Phe 1173	conflict
Ala 628	Glu 1654	engineered mutation
Leu 631	Thr 1657	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	141646.8
Non-Polymers*	Number of molecules	4
	Total formula weight	1866.7
All*	Total formula weight	143513.5

*Water molecules are not included.