4EO8

HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres

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	577	64144.5	2	UniProt (P26663) Pfam (PF00998)	Hepatitis C virus (isolate BK) (HCV)	NS5B, p68
2	C, D (A, B)	5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid	non-polymer		390.5	2	Chemie (0S3)
3	E, F (A, B)	water	water		18.0	1087	Chemie (HOH)

Sequence modifications

A, B: 3 - 570 (UniProt: P26663)

PDB	External Database	Details
Met -6	-	expression tag
Ala -5	-	expression tag
Ser -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
His 1	-	expression tag
His 2	-	expression tag
Val 329	Thr 2748	engineered mutation
Ala 338	Val 2757	engineered mutation
Gln 544	Arg 2963	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	128289.0
Non-Polymers*	Number of molecules	2
	Total formula weight	781.1
All*	Total formula weight	129070.1

*Water molecules are not included.