6W0N

Structure of KHK in complex with compound 2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Ketohexokinase	polymer	313	34076.6	2	UniProt (P50053) Pfam (PF00294) In PDB	Homo sapiens (Human)	Hepatic fructokinase
2	A, B	6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile	non-polymer		372.3	2	Chemie (RYS)
3	A, B	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
4	A, B	CITRIC ACID	non-polymer		192.1	2	Chemie (CIT)
5		water	water		18.0	178	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	7
	Total formula weight	1417.1
All*	Total formula weight	69570.3

*Water molecules are not included.