1N1L

CRYSTAL STRUCTURE OF HCV NS3 PROTEASE DOMAIN:NS4A PEPTIDE COMPLEX WITH COVALENTLY BOUND INHIBITOR (GW472467X)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	HCV NS3 SERINE PROTEASE	polymer	198	21045.0	2	UniProt (P27958) Pfam (PF02907)	Hepatitis C virus
2	C, D (C, D)	NS4A COFACTOR	polymer	23	2394.0	2	GenBank (5748511) Pfam (PF01006) UniProt (by SIFTS) (O39914)
3	E, G (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	F (A)	{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER	non-polymer		433.6	1	Chemie (TRL)
5	H, I, J, K (A, B, C, D)	water	water		18.0	107	Chemie (HOH)

Sequence modifications

A, B: 1 - 180 (UniProt: P27958)

PDB	External Database	Details
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
Thr 164	Ala 1190	engineered mutation
Gly 181	-	expression tag
Ser 182	-	expression tag
His 183	-	expression tag
His 184	-	expression tag
His 185	-	expression tag
His 186	-	expression tag
His 187	-	expression tag
His 188	-	expression tag

C, D: 21 - 39 (GenBank: 5748511)

PDB	External Database	Details
Lys 19	-	cloning artifact
Lys 20	-	cloning artifact
Lys 40	-	cloning artifact
Lys 41	-	cloning artifact

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	46878.0
Non-Polymers*	Number of molecules	3
	Total formula weight	564.4
All*	Total formula weight	47442.4

*Water molecules are not included.