9FBI

Structure of human protein kinase CK2 catalytic subunit (CK2alpha', CSNK2A2 gene product) in complex with the cyclic peptidomimetic compound 12 discovered by high-throughput screening

This is a non-PDB format compatible entry.

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	364	42879.9	2	UniProt (P19784) Pfam (PF00069)	Homo sapiens (human)	CK II alpha'
2	C (E)	Cyclic peptidomimetic compound FMP37	polymer	5	731.3	1		Synthetic construct
3	D, L (A, B)	NICOTINIC ACID	non-polymer		123.1	2	Chemie (NIO)
4	E, F, G, H, I... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	12	Chemie (EDO)
5	K (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	S (B)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
7	T, U, V (A, B, E)	water	water		18.0	469	Chemie (HOH)

Sequence modifications

A, B: 1 - 350 (UniProt: P19784)

PDB	External Database	Details
Met -13	-	initiating methionine
Gly -12	-	expression tag
Ser -11	-	expression tag
Ser -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
Ser -3	-	expression tag
Gln -2	-	expression tag
Asp -1	-	expression tag
Pro 0	-	expression tag
Ser 336	Cys 336	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	86491.0
Non-Polymers*	Number of molecules	16
	Total formula weight	1049.5
All*	Total formula weight	87540.5

*Water molecules are not included.