5WBZ

Structure of human Ketohexokinase complexed with hits from fragment screening

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-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile	non-polymer		372.3	2	Chemie (A4J)
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	176	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.