7L7N

Crystal structure of HCV NS3/4A D168A protease in complex with NR02-59

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	NS3 protease	polymer	221	23486.6	1	UniProt (A0A0B4WYC6) Pfam (PF02907) In PDB	Hepacivirus C
2	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	A	1-(trifluoromethyl)cyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate	non-polymer		874.8	1	Chemie (XSV)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
6		water	water		18.0	195	Chemie (HOH)

Sequence modifications

A: 1004 - 1180 (UniProt: A0A0B4WYC6)

PDB	External Database	Details
Met 962	-	initiating methionine
Gly 963	-	expression tag
Ser 964	-	expression tag
Ser 965	-	expression tag
His 966	-	expression tag
His 967	-	expression tag
His 968	-	expression tag
His 969	-	expression tag
His 970	-	expression tag
His 971	-	expression tag
Ser 972	-	expression tag
Ser 973	-	expression tag
Gly 974	-	expression tag
Leu 975	-	expression tag
Val 976	-	expression tag
Pro 977	-	expression tag
Arg 978	-	expression tag
Gly 979	-	expression tag
Ser 980	-	expression tag
His 981	-	expression tag
His 982	-	expression tag
Met 983	-	expression tag
Ala 984	-	expression tag
Ser 985	-	expression tag
Met 986	-	expression tag
Lys 987	-	expression tag
Lys 988	-	expression tag
Lys 989	-	expression tag
Gly 990	-	expression tag
Ser 991	-	expression tag
Val 992	-	expression tag
Val 993	-	expression tag
Ile 994	-	expression tag
Val 995	-	expression tag
Gly 996	-	expression tag
Arg 997	-	expression tag
Ile 998	-	expression tag
Asn 999	-	expression tag
Leu 1000	-	expression tag
Ser 1001	-	expression tag
Gly 1002	-	expression tag
Asp 1003	-	expression tag
Glu 1013	Leu 13	conflict
Glu 1014	Leu 14	conflict
Gln 1017	Ile 17	conflict
Glu 1018	Ile 18	conflict
Gln 1021	Leu 21	conflict
Ser 1047	Cys 47	conflict
Leu 1052	Cys 52	conflict
Thr 1072	Ile 72	conflict
Gln 1086	Pro 86	conflict
Ser 1159	Cys 159	conflict
Ala 1168	Asp 168	engineered mutation
Ser 1181	-	expression tag
Pro 1182	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	23486.6
Non-Polymers*	Number of molecules	6
	Total formula weight	1256.5
All*	Total formula weight	24743.1

*Water molecules are not included.