4TYD

Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease

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... (A, B, C, D, E...)	NS3 protease	polymer	203	21461.8	12	UniProt (Q0ZNA6) Pfam (PF02907)	Hepatitis C virus (isolate 1)
2	CA, HA, JA, M, MA... (F, G, H, A, J...)	ZINC ION	non-polymer		65.4	12	Chemie (ZN)
3	DA, IA, KA, N, NA... (F, G, H, A, J...)	(4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide	non-polymer		750.9	12	Chemie (3EO)
4	AA, BA, EA, FA, GA... (E, F, H, A, B...)	CHLORIDE ION	non-polymer		35.5	11	Chemie (CL)
5	VA (M)	water	water		18.0	1	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H, J, K, L, M: 1 - 180 (UniProt: Q0ZNA6)

PDB	External Database	Details
Met 0	-	initiating methionine
Arg 26	Lys 26	variant
Ala 181	-	expression tag
Ser 182	-	expression tag
Lys 216	-	expression tag
Lys 217	-	expression tag
Lys 218	-	expression tag
Lys 219	-	expression tag
Lys 220	-	expression tag
Gly 221	-	expression tag
Ser 222	-	expression tag
Val 223	-	expression tag
Val 224	-	expression tag
Ile 225	-	expression tag
Val 226	-	expression tag
Gly 227	-	expression tag
Arg 228	-	expression tag
Ile 229	-	expression tag
Ile 230	-	expression tag
Leu 231	-	expression tag
Ser 232	-	expression tag
Gly 233	-	expression tag
Arg 234	-	expression tag
Lys 235	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	12
	Total formula weight	257541.9
Non-Polymers*	Number of molecules	35
	Total formula weight	10186.0
All*	Total formula weight	267728.0

*Water molecules are not included.