2OBO

Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776

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 (Q91RS4) Pfam (PF02907)	Hepatitis C virus
2	B, D (B, D)	HCV NS4A peptide	polymer	23	2394.0	2	UniProt (Q9QP06) Pfam (PF01006)	Hepatitis C virus
3	E, H (A, C)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	F (A)	BETA-MERCAPTOETHANOL	non-polymer		78.1	1	Chemie (BME)
5	G (A)	tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate	non-polymer		508.7	1	BIRD (PRD_000958) Chemie (HUD)
6	I, J, K, L (A, B, C, D)	water	water		18.0	135	Chemie (HOH)

Sequence modifications

A, C: 1 - 181 (UniProt: Q91RS4)

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
Thr 40	Ala 40	conflict
Ser 91	Ala 91	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

B, D: 21 - 39 (UniProt: Q9QP06)

PDB	External Database	Details
Lys 19	-	expression tag
Lys 20	-	expression tag
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	717.6
All*	Total formula weight	47972.1

*Water molecules are not included.