5CU2

Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoat bound

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)	Casein kinase II subunit alpha	polymer	352	41467.8	2	UniProt (P68400) Pfam (PF00069)	Homo sapiens (Human)	CK II alpha
2	C, D, E, J, K (A, B)	methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate	non-polymer		374.9	5	Chemie (551)
3	F, L (A, B)	2-hydroxy-5-methylbenzoic acid	non-polymer		152.1	2	Chemie (54G)
4	G, M (A, B)	PHOSPHATE ION	non-polymer		95.0	2	Chemie (PO4)
5	H, I, N (A, B)	ACETATE ION	non-polymer		59.0	3	Chemie (ACT)
6	O, P (A, B)	water	water		18.0	330	Chemie (HOH)

Sequence modifications

A, B: 2 - 329 (UniProt: P68400)

PDB	External Database	Details
Gly -22	-	expression tag
Ser -21	-	expression tag
Met -20	-	expression tag
Asp -19	-	expression tag
Ile -18	-	expression tag
Glu -17	-	expression tag
Phe -16	-	expression tag
Asp -15	-	expression tag
Asp -14	-	expression tag
Asp -13	-	expression tag
Ala -12	-	expression tag
Asp -11	-	expression tag
Asp -10	-	expression tag
Asp -9	-	expression tag
Gly -8	-	expression tag
Ser -7	-	expression tag
Gly -6	-	expression tag
Ser -5	-	expression tag
Gly -4	-	expression tag
Ser -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
Gly 0	-	expression tag
Ser 1	-	expression tag
Ser 21	Arg 21	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	82935.6
Non-Polymers*	Number of molecules	12
	Total formula weight	2545.7
All*	Total formula weight	85481.3

*Water molecules are not included.