3SU0

Crystal structure of NS3/4A protease variant R155K in complex with danoprevir

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Genome polyprotein	polymer	198	20992.8	1	UniProt (A8DG50) Pfam (PF02907) In PDB	Hepatitis C virus subtype 1a
2	A	(2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)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-2-yl 4-fluoro-2H-isoindole-2-carboxylate	non-polymer		729.8	1	Chemie (TSV)
3	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
5		water	water		18.0	192	Chemie (HOH)

Sequence modifications

A: 990 - 1000 (UniProt: A8DG50)

PDB	External Database	Details
Met 983	-	expression tag
Ala 984	-	expression tag
Ser 985	-	expression tag
Met 986	-	engineered mutation
Lys 987	-	engineered mutation
Lys 988	-	engineered mutation
Lys 989	-	engineered mutation
Ser 991	Cys 1679	SEE REMARK 999
Ile 998	Val 1686	SEE REMARK 999
Asn 999	Ile 1687	SEE REMARK 999

A: 1004 - 1180 (UniProt: A8DG50)

PDB	External Database	Details
Ser 1001	-	engineered mutation
Gly 1002	-	engineered mutation
Asp 1003	-	engineered mutation
Glu 1013	Leu 1039	engineered mutation
Glu 1014	Leu 1040	engineered mutation
Gln 1017	Ile 1043	engineered mutation
Glu 1018	Ile 1044	engineered mutation
Gln 1021	Leu 1047	engineered mutation
Thr 1040	Ala 1066	engineered mutation
Ser 1047	Cys 1073	engineered mutation
Leu 1052	Cys 1078	engineered mutation
Thr 1072	Ile 1098	engineered mutation
Gln 1086	Pro 1112	engineered mutation
Ala 1139	Ser 1165	engineered mutation
Lys 1155	Arg 1181	engineered mutation
Ser 1159	Cys 1185	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	20992.8
Non-Polymers*	Number of molecules	3
	Total formula weight	891.3
All*	Total formula weight	21884.1

*Water molecules are not included.