4B71

Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3	polymer	666	70869.4	2	UniProt (P26663) Pfam (PF02907) Pfam (PF07652) In PDB	HEPATITIS C VIRUS (ISOLATE BK)	NS4A, P8, HEPACIVIRIN, NS3P, P70
2	A, B	(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium	non-polymer		280.7	2	Chemie (DJL)
3		water	water		18.0	524	Chemie (HOH)

Sequence modifications

A, B: 705 - 717 (UniProt: P26663)

PDB	External Database	Details
Met 684	-	expression tag
Gly 685	-	expression tag
Ser 686	-	expression tag
Ser 687	-	expression tag
His 688	-	expression tag
His 689	-	expression tag
His 690	-	expression tag
His 691	-	expression tag
His 692	-	expression tag
His 693	-	expression tag
Ser 694	-	expression tag
Ser 695	-	expression tag
Gly 696	-	expression tag
Leu 697	-	expression tag
Val 698	-	expression tag
Pro 699	-	expression tag
Arg 700	-	expression tag
Gly 701	-	expression tag
Ser 702	-	expression tag
His 703	-	expression tag
Met 704	-	expression tag

A, B: 3 - 631 (UniProt: P26663)

PDB	External Database	Details
Ser 718	-	linker
Gly 719	-	linker
Ser 720	-	linker
Gly 66	Ala 1092	conflict
Gln 86	Pro 1112	conflict
Ala 87	Lys 1113	conflict
Ser 147	Phe 1173	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	141738.8
Non-Polymers*	Number of molecules	2
	Total formula weight	561.5
All*	Total formula weight	142300.3

*Water molecules are not included.