3U4R

Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides

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)	RNA-directed RNA polymerase	polymer	578	64467.9	2	UniProt (O92972)	Hepatitis C virus (HCV)	NS5B RNA-dependent RNA polymerase, p68
2	C, D (A, B)	1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide	non-polymer		627.1	2	Chemie (08F)
3	E, F (A, B)	water	water		18.0	1322	Chemie (HOH)

Sequence modifications

A, B: 1 - 570 (UniProt: O92972)

PDB	External Database	Details
Gly 440	Glu 2859	conflict
Ile 520	Thr 2939	conflict
Leu 571	-	expression tag
Glu 572	-	expression tag
His 573	-	expression tag
His 574	-	expression tag
His 575	-	expression tag
His 576	-	expression tag
His 577	-	expression tag
His 578	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	128935.8
Non-Polymers*	Number of molecules	2
	Total formula weight	1254.2
All*	Total formula weight	130190.0

*Water molecules are not included.