2PVN

Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Casein kinase II subunit alpha	polymer	352	41450.5	1	UniProt (P28523) Pfam (PF00069)	Zea mays	CK II, CK2-alpha, Protein kinase CK2 alpha
2	B (A)	N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE	non-polymer		384.4	1	Chemie (P63)
3	C (A)	water	water		18.0	112	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
Cso 89	Cys 84	modified residue
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	384.4
All*	Total formula weight	41834.9

*Water molecules are not included.