3LON

HCV NS3-4a protease domain with ketoamide inhibitor narlaprevir

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Genome polyprotein	polymer	200	21233.2	2	UniProt (Q9ELS8) Pfam (PF02907)	Hepatitis C virus subtype 1a
2	B, D (B, D)	KK-NS4a(21-39)-KK	polymer	23	2394.0	2
3	E, H (A, C)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	F (A)	(1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide	non-polymer		710.0	1	Chemie (NNA)
5	G (A)	BETA-MERCAPTOETHANOL	non-polymer		78.1	1	Chemie (BME)
6	I, J, K, L (A, B, C, D)	water	water		18.0	222	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

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	47254.5
Non-Polymers*	Number of molecules	4
	Total formula weight	918.9
All*	Total formula weight	48173.5

*Water molecules are not included.