3BE9

Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Casein kinase II subunit alpha	polymer	352	41450.5	1	UniProt (P28523) Pfam (PF00069) In PDB	Zea mays (Maize)	CK II, CK2-alpha
2	A	19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one	non-polymer		363.4	1	Chemie (P04)
3		water	water		18.0	246	Chemie (HOH)

Sequence modifications

A: 6 - 337 (UniProt: P28523)

PDB	External Database	Details
Met -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
His 5	-	expression tag
Ala 256	Val 251	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	41450.5
Non-Polymers*	Number of molecules	1
	Total formula weight	363.4
All*	Total formula weight	41813.9

*Water molecules are not included.