2A4Q

HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.

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)	NS3 protease/helicase'	polymer	200	21233.2	2	UniProt (Q91RS4) Pfam (PF02907)	Hepatitis C virus
2	B, D (B, D)	NS4a peptide	polymer	23	2394.0	2	UniProt (O39914) Pfam (PF01006)
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)	(2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID	non-polymer		745.9	1	Chemie (FNH)
6	I, J, K, L (A, B, C, D)	water	water		18.0	169	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met -10	-	cloning artifact
Ala -9	-	cloning artifact
Ser -8	-	cloning artifact
Met -7	-	cloning artifact
Thr -6	-	cloning artifact
Gly -5	-	cloning artifact
Gly -4	-	cloning artifact
Gln -3	-	cloning artifact
Gln -2	-	cloning artifact
Met -1	-	cloning artifact
Gly 0	-	cloning artifact
Gly 182	-	cloning artifact
Ser 183	-	cloning artifact
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: O39914)

PDB	External Database	Details
Lys 19	-	cloning artifact
Lys 20	-	cloning artifact
Ser 22	Cys 576	engineered mutation
Lys 40	-	cloning artifact
Lys 41	-	cloning artifact

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	47254.5
Non-Polymers*	Number of molecules	4
	Total formula weight	954.9
All*	Total formula weight	48209.4

*Water molecules are not included.