3KN2

HCV NS3 Protease Domain with 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 Domain	polymer	200	21233.2	2	UniProt (Q9ELS8) Pfam (PF02907) UniProt (by SIFTS) (P26664) In PDB	Hepatitis C virus subtype 1a
2	B, D	Peptide KK-NS4A-KK	polymer	23	2394.0	2	UniProt (Q9QP61) Pfam (PF01006) UniProt (by SIFTS) (Q9WMX2) In PDB
3	A, C	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	A	(1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide	non-polymer		718.9	1	Chemie (M66)
5		water	water		18.0	198	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	engineered mutation
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: 19 - 41 (UniProt: Q9QP61)

PDB	External Database	Details
Lys 19	Thr 1676	engineered mutation
Lys 20	Thr 1677	engineered mutation
Lys 40	Asp 1697	engineered mutation
Lys 41	Arg 1698	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	47254.5
Non-Polymers*	Number of molecules	3
	Total formula weight	849.7
All*	Total formula weight	48104.3

*Water molecules are not included.