3UPI

Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors

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	585	65319.8	2	UniProt (O92972) Pfam (PF00998)	Hepatitis C virus (HCV)	NS5B
2	C (A)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
3	D, E (A, B)	(3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide	non-polymer		513.5	2	Chemie (0C2)
4	F, G (A, B)	water	water		18.0	934	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Gly 440	Glu 2859	CONFLICT
Ile 520	Thr 2939	CONFLICT
Glu 571	-	EXPRESSION TAG
Asn 572	-	EXPRESSION TAG
Leu 573	-	EXPRESSION TAG
Tyr 574	-	EXPRESSION TAG
Phe 575	-	EXPRESSION TAG
Gln 576	-	EXPRESSION TAG
Gly 577	-	EXPRESSION TAG
Leu 578	-	EXPRESSION TAG
Glu 579	-	EXPRESSION TAG
His 580	-	EXPRESSION TAG
His 581	-	EXPRESSION TAG
His 582	-	EXPRESSION TAG
His 583	-	EXPRESSION TAG
His 584	-	EXPRESSION TAG
His 585	-	EXPRESSION TAG

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	130639.6
Non-Polymers*	Number of molecules	3
	Total formula weight	1122.0
All*	Total formula weight	131761.6

*Water molecules are not included.