5FPS

Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 3-aminobenzene-1,2-dicarboxylic acid (AT1246) in an alternate binding site.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX	polymer	666	70869.4	2	UniProt (P26663) Pfam (PF02907) Pfam (PF07652) Pfam (PF22027) In PDB	HEPATITIS C VIRUS (ISOLATE BK)
2	A, B	3-AMINOBENZENE-1,2-DICARBOXYLIC ACID	non-polymer		181.1	2	Chemie (UP8)
3		water	water		18.0	687	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 684	-	initiating methionine
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
Gly 705	-	expression tag
Ser 706	-	expression tag
Val 707	-	expression tag
Val 708	-	expression tag
Ile 709	-	expression tag
Val 710	-	expression tag
Gly 711	-	expression tag
Arg 712	-	expression tag
Ile 713	-	expression tag
Ile 714	-	expression tag
Leu 715	-	expression tag
Ser 716	-	expression tag
Gly 717	-	expression tag
Ser 718	-	expression tag
Gly 719	-	expression tag
Ser 720	-	expression tag
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	362.3
All*	Total formula weight	142101.1

*Water molecules are not included.