8UG3

Crystal structure of KHK-C and compound 23

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	315	34276.8	2	UniProt (P50053) Pfam (PF00294) In PDB	Homo sapiens (human)
2	A, B	2-[(4P)-4-{2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl}-1H-pyrazol-1-yl]-1-(piperazin-1-yl)ethan-1-one	non-polymer		409.4	2	Chemie (WRE)
3	A, B	SULFATE ION	non-polymer		96.1	7	Chemie (SO4)
4	B	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
5		water	water		18.0	304	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met -16	-	expression tag
Ser -15	-	expression tag
Leu -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	68553.6
Non-Polymers*	Number of molecules	11
	Total formula weight	1675.4
All*	Total formula weight	70229.1

*Water molecules are not included.