6N4N

Crystal structure of the designed protein DNCR2/danoprevir/NS3a complex

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 protease	polymer	197	20915.7	2	UniProt (A0A0B4WYC6) Pfam (PF02907) UniProt (by SIFTS) (P26664) In PDB	Hepacivirus C (Hepatitis C virus)	protease NS3a
2	C, F	Rosetta-designed danoprevir/NS3a complex reader 2	polymer	229	25679.3	2		synthetic construct	DNCR2
3	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	A, B	(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	2	Chemie (TSV)
5	A, B, C, F	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
6		water	water		18.0	209	Chemie (HOH)

Sequence modifications

A, B: 1004 - 1182 (UniProt: A0A0B4WYC6)

PDB	External Database	Details
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
Ala 1139	Ser 139	conflict
Ser 1159	Cys 159	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	93189.9
Non-Polymers*	Number of molecules	10
	Total formula weight	2166.8
All*	Total formula weight	95356.8

*Water molecules are not included.