4U01

HCV NS3/4A serine protease in complex with 6570

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E...	Non-structural 3 protease	polymer	203	21461.8	9	UniProt (A6N4J4) Pfam (PF02907) UniProt (by SIFTS) (Q9WMX2) In PDB	Hepatitis C virus (isolate Con1)
2	K, L, M, N, O...	NS4A protein	polymer	16	1686.1	9	UniProt (F0UY39) In PDB	Hepatitis C virus
3	E, F, G, H, J...	(2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide	non-polymer		768.9	9	Chemie (39W)
4	D, E, F, G, H...	ZINC ION	non-polymer		65.4	9	Chemie (ZN)
5	D, E, G, B	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)

Sequence modifications

A, B, C, D, E, F, G, H, J: 1 - 180 (UniProt: A6N4J4)

PDB	External Database	Details
Met 0	-	initiating methionine
Arg 26	Lys 26	conflict
Ala 181	-	expression tag
Ser 182	-	expression tag
Lys 183	-	expression tag
Lys 184	-	expression tag
Lys 185	-	expression tag
Lys 186	-	expression tag
Lys 187	-	expression tag
Gly 188	-	expression tag
Ser 189	-	expression tag
Val 190	-	expression tag
Val 191	-	expression tag
Ile 192	-	expression tag
Val 193	-	expression tag
Gly 194	-	expression tag
Arg 195	-	expression tag
Ile 196	-	expression tag
Ile 197	-	expression tag
Leu 198	-	expression tag
Ser 199	-	expression tag
Gly 200	-	expression tag
Arg 201	-	expression tag
Lys 202	-	expression tag

K, L, M, N, O, P, Q, T, U: 221 - 234 (UniProt: F0UY39)

PDB	External Database	Details
Lys 220	-	expression tag
Lys 235	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	18
	Total formula weight	208331.3
Non-Polymers*	Number of molecules	22
	Total formula weight	7650.8
All*	Total formula weight	215982.1

*Water molecules are not included.