2IJN

Isothiazoles as active-site inhibitors of HCV NS5B polymerase

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	RNA polymerase NS5B	polymer	576	64013.3	2	UniProt (Q99AU2) Pfam (PF00998) In PDB	Hepatitis C virus subtype 1b
2	A, B	(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE	non-polymer		357.3	2	Chemie (221)
3		water	water		18.0	270	Chemie (HOH)

Sequence modifications

A, B: 3 - 570 (UniProt: Q99AU2)

PDB	External Database	Details
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	CONFLICT
Ala 338	Val 2757	CONFLICT

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	128026.6
Non-Polymers*	Number of molecules	2
	Total formula weight	714.5
All*	Total formula weight	128741.2

*Water molecules are not included.