7QY2

X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Furin	polymer	480	52112.3	1	UniProt (P09958) Pfam (PF00082) Pfam (PF01483) In PDB	Homo sapiens (human)	Dibasic-processing enzyme,Paired basic amino acid residue-cleaving enzyme,PACE
2	A	(2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate	non-polymer		671.6	1	Chemie (I0Q)
3	A	CALCIUM ION	non-polymer		40.1	3	Chemie (CA)
4	A	SODIUM ION	non-polymer		23.0	4	Chemie (NA)
5	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	A	DIMETHYL SULFOXIDE	non-polymer		78.1	6	Chemie (DMS)
7	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	1	Chemie (NAG)
8		water	water		18.0	461	Chemie (HOH)

Sequence modifications

A: 108 - 574 (UniProt: P09958)

PDB	External Database	Details
Ser 575	-	expression tag
Gly 576	-	expression tag
Ser 577	-	expression tag
Leu 578	-	expression tag
Val 579	-	expression tag
Pro 580	-	expression tag
Arg 581	-	expression tag
Gly 582	-	expression tag
Ser 583	-	expression tag
His 584	-	expression tag
His 585	-	expression tag
His 586	-	expression tag
His 587	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	52112.3
Non-Polymers*	Number of molecules	16
	Total formula weight	1609.3
All*	Total formula weight	53721.6

*Water molecules are not included.