4OK5

Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 9 [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid]

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Serine protease NS3	polymer	464	49780.4	2	UniProt (K4KA16) Pfam (PF07652) Pfam (PF22027) In PDB	Hepatitis C Virus
2	A	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
3	A	[1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid	non-polymer		289.3	1	Chemie (2T2)
4		water	water		18.0	215	Chemie (HOH)

Sequence modifications

A, B: 180 - 630 (UniProt: K4KA16)

PDB	External Database	Details
Met 167	-	expression tag
Gly 168	-	expression tag
Ser 169	-	expression tag
Ser 170	-	expression tag
His 171	-	expression tag
His 172	-	expression tag
His 173	-	expression tag
His 174	-	expression tag
His 175	-	expression tag
His 176	-	expression tag
Ser 177	-	expression tag
Ser 178	-	expression tag
Gly 179	-	expression tag
Asn 403	Ser 1429	conflict
Met 505	Thr 1531	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	99560.8
Non-Polymers*	Number of molecules	3
	Total formula weight	369.5
All*	Total formula weight	99930.3

*Water molecules are not included.