6W0W

Structure of KHK in complex with compound 3

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)	Ketohexokinase	polymer	313	34076.6	2	UniProt (P50053) Pfam (PF00294)	Homo sapiens (Human)	Hepatic fructokinase
2	C, E (A, B)	6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile	non-polymer		358.3	2	Chemie (RZA)
3	D, F, G, H (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
4	I, J (A, B)	water	water		18.0	37	Chemie (HOH)

Sequence modifications

A, B: 5 - 298 (UniProt: P50053)

PDB	External Database	Details
Met -14	-	expression tag
Gly -13	-	expression tag
Ser -12	-	expression tag
Ser -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
Ser -4	-	expression tag
Ser -3	-	expression tag
Gly -2	-	expression tag
Leu -1	-	expression tag
Val 0	-	expression tag
Pro 1	-	expression tag
Arg 2	-	expression tag
Gly 3	-	expression tag
Ser 4	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	68153.2
Non-Polymers*	Number of molecules	6
	Total formula weight	1100.9
All*	Total formula weight	69254.1

*Water molecules are not included.