5EQY

Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Choline kinase alpha	polymer	401	46856.5	2	UniProt (P35790) Pfam (PF01633) In PDB	Homo sapiens (Human)	CK,CHETK-alpha,Ethanolamine kinase,EK
2	A, B	5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile	non-polymer		431.6	2	Chemie (5RA)
3		water	water		18.0	75	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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	93713.0
Non-Polymers*	Number of molecules	2
	Total formula weight	863.2
All*	Total formula weight	94576.2

*Water molecules are not included.