3GYN

Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor

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	64345.7	2	UniProt (P26663) Pfam (PF00998)	Hepatitis C virus (isolate BK) (HCV)	NS5B, p68
2	C, D (A, B)	N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide	non-polymer		538.7	2	Chemie (B42)
3	E, F (A, B)	water	water		18.0	204	Chemie (HOH)

Sequence modifications

A, B: 1 - 570 (UniProt: P26663)

PDB	External Database	Details
Gln 544	Arg 2963	engineered mutation
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	128691.5
Non-Polymers*	Number of molecules	2
	Total formula weight	1077.4
All*	Total formula weight	129768.8

*Water molecules are not included.