7MMG

Crystal structure of HCV NS3/4A D168A protease in complex with NR02-58

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	NS3/4A protease	polymer	200	21218.1	2	UniProt (A8DG50) Pfam (PF02907) In PDB	Hepacivirus C
2	A	ARGININE	non-polymer		175.2	1	Chemie (ARG)
3	A, B	1-(trifluoromethyl)cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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		820.9	2	Chemie (ZK7)
4	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5		water	water		18.0	109	Chemie (HOH)

Sequence modifications

A, B: 1004 - 1181 (UniProt: A8DG50)

PDB	External Database	Details
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 1039	conflict
Glu 1014	Leu 1040	conflict
Gln 1017	Ile 1043	conflict
Glu 1018	Ile 1044	conflict
Gln 1021	Leu 1047	conflict
Thr 1040	Ala 1066	conflict
Ser 1047	Cys 1073	conflict
Leu 1052	Cys 1078	conflict
Thr 1072	Ile 1098	conflict
Gln 1086	Pro 1112	conflict
Ser 1159	Cys 1185	conflict
Ala 1168	Asp 1194	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	42436.1
Non-Polymers*	Number of molecules	5
	Total formula weight	1947.8
All*	Total formula weight	44383.9

*Water molecules are not included.