3F2R

Crystal structure of human choline kinase alpha in complex with hemicholinium-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)	Choline kinase alpha	polymer	401	46856.5	2	UniProt (P35790) Pfam (PF01633)	Homo sapiens (human)	CK, CHETK-alpha
2	C, F (A, B)	(2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)	non-polymer		414.5	2	Chemie (HC6)
3	D, E, G, H (A, B)	UNKNOWN ATOM OR ION	non-polymer			4	Chemie (UNX)
4	I, J (A, B)	water	water		18.0	56	Chemie (HOH)

Sequence modifications

A, B: 75 - 457 (UniProt: P35790)

PDB	External Database	Details
Gly 57	-	expression tag
Ser 58	-	expression tag
Ser 59	-	expression tag
His 60	-	expression tag
His 61	-	expression tag
His 62	-	expression tag
His 63	-	expression tag
His 64	-	expression tag
His 65	-	expression tag
Ser 66	-	expression tag
Ser 67	-	expression tag
Gly 68	-	expression tag
Leu 69	-	expression tag
Val 70	-	expression tag
Pro 71	-	expression tag
Arg 72	-	expression tag
Gly 73	-	expression tag
Ser 74	-	expression tag
Met 154	Val 154	variant
Ser 220	Gly 220	variant
Leu 422	Gln 422	variant

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	93713.0
Non-Polymers*	Number of molecules	6
	Total formula weight	829.1
All*	Total formula weight	94542.0

*Water molecules are not included.