3LOX

HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound

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)	HCV NS3 Protease	polymer	200	21233.2	2	UniProt (Q9ELS8) Pfam (PF02907)	Hepatitis C virus subtype 1a
2	B, D (B, D)	HCV NS4a(21-39) peptide	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)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide	non-polymer		561.8	1	BIRD (PRD_000843) Chemie (MCX)
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	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	conflict
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	770.7
All*	Total formula weight	48025.2

*Water molecules are not included.