3H2L

Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone 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	NS5B polymerase	polymer	578	64345.7	2	UniProt (P26663) Pfam (PF00998) In PDB	Hepatitis C virus (isolate BK) (virus)
2	A, B	N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide	non-polymer		534.6	2	Chemie (YAK)
3		water	water		18.0	485	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	1069.2
All*	Total formula weight	129760.6

*Water molecules are not included.