3KEE

HCV NS3/NS4A complexed with Non-covalent macrocyclic compound TMC435

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, E, G (A, B, C, D)	Genome polyprotein	polymer	190	20150.9	4	UniProt (P90191)	Hepatitis C virus
2	B, D, F, H (E, F, G, H)	19-mer peptide from Genome polyprotein	polymer	23	2394.0	4	UniProt (Q6GYR8)	Hepatitis C virus
3	I, K, M, P (A, B, C, D)	(2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide	non-polymer		749.9	4	Chemie (30B)
4	J, L, N, Q (A, B, C, D)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
5	O, R (C, D)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
6	S, T, U, V, W... (A, E, B, F, C...)	water	water		18.0	49	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 180 (UniProt: P90191)

PDB	External Database	Details
Met 0	-	expression tag
Ser 181	-	expression tag
Gly 182	-	expression tag
Ser 183	-	expression tag
His 184	-	expression tag
His 185	-	expression tag
His 186	-	expression tag
His 187	-	expression tag
His 188	-	expression tag
His 189	-	expression tag

E, F, G, H: 21 - 39 (UniProt: Q6GYR8)

PDB	External Database	Details
Lys 19	-	expression tag
Lys 20	-	expression tag
Lys 40	-	expression tag
Lys 41	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	90179.9
Non-Polymers*	Number of molecules	10
	Total formula weight	3445.6
All*	Total formula weight	93625.5

*Water molecules are not included.