3KNX

HCV NS3 protease domain with P1-P3 macrocyclic ketoamide inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C	HCV NS3 Protease	polymer	200	21233.2	2	UniProt (Q9ELS8) Pfam (PF02907) In PDB	Hepatitis C virus subtype 1a
2	B, D	HCV NS4a peptide	polymer	23	2394.0	2	UniProt (Q9ELS8) Pfam (PF01006) In PDB
3	A, C	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	A	(2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide	non-polymer		729.0	1	Chemie (JZT)
5	A	BETA-MERCAPTOETHANOL	non-polymer		78.1	1	Chemie (BME)
6		water	water		18.0	164	Chemie (HOH)

Sequence modifications

A, C: 1 - 181 (UniProt: Q9ELS8)

PDB	External Database	Details
Met -10	-	expression tag
Ala -9	-	expression tag
Ser -8	-	expression tag
Met -7	-	expression tag
Thr -6	-	expression tag
Gly -5	-	expression tag
Gly -4	-	expression tag
Gln -3	-	expression tag
Gln -2	-	expression tag
Met -1	-	expression tag
Gly 0	-	expression tag
Arg 119	Gln 1145	variant
Gly 182	-	expression tag
Ser 183	-	expression tag
His 184	-	expression tag
His 185	-	expression tag
His 186	-	expression tag
His 187	-	expression tag
His 188	-	expression tag
His 189	-	expression tag

B, D: 21 - 39 (UniProt: Q9ELS8)

PDB	External Database	Details
Lys 19	-	expression tag
Lys 20	-	expression tag
Ser 22	Cys 1679	engineered mutation
Lys 40	-	expression tag
Lys 41	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	47254.5
Non-Polymers*	Number of molecules	4
	Total formula weight	937.9
All*	Total formula weight	48192.4

*Water molecules are not included.