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) PubChem (24873435) PubChem (25183861) PubChem (53260315) PubChem (57956385) PubChem (67326091) PubChem (66811197) PubChem (66908309) PubChem (69924472) PubChem (70694418) PubChem (73425379) PubChem (74787539) PubChem (122172922) PubChem (123378537) PubChem (126609355) PubChem (129606868) PubChem (134201769) PubChem (16065945) PubChem (58341255) PubChem (169544036) PubChem (171337472) PubChem (66576988) PubChem (66811198) PubChem (67326208) PubChem (68266086) PubChem (78358345) PubChem (118984465) PubChem (124587485) PubChem (124835976) PubChem (124835977) PubChem (124835978) PubChem (129394076) PubChem (129539549) PubChem (129605171) PubChem (129606867) PubChem (131954755) PubChem (134695356) PubChem (138107022) PubChem (138991591) PubChem (146160179) PubChem (154515047) PubChem (159023623) PubChem (166640199) PubChem (145295071)
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) PubChem (753)
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.