6CFM

Crystal Structure of the Human vaccinia-related kinase bound to a propynyl-pteridinone inhibitor

Replaces:  6BW7

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Serine/threonine-protein kinase VRK1	polymer	364	41138.1	4	UniProt (Q99986) Pfam (PF00069)	Homo sapiens (Human)	Vaccinia-related kinase 1
2	E, G, H, K, L... (A, B, C, D)	CHLORIDE ION	non-polymer		35.5	7	Chemie (CL)
3	F, J, O (A, B, D)	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one	non-polymer		359.3	3	Chemie (EA7)
4	I (B)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
5	P, Q, R, S (A, B, C, D)	water	water		18.0	190	Chemie (HOH)

Sequence modifications

A, B, C, D: 3 - 364 (UniProt: Q99986)

PDB	External Database	Details
Ser 1	-	expression tag
Met 2	-	expression tag
Ala 34	Lys 34	engineered mutation
Ala 35	Lys 35	engineered mutation
Ala 36	Glu 36	engineered mutation
Ala 212	Glu 212	engineered mutation
Ala 214	Lys 214	engineered mutation
Ala 215	Glu 215	engineered mutation
Ala 292	Glu 292	engineered mutation
Ala 293	Lys 293	engineered mutation
Ala 295	Lys 295	engineered mutation
Ala 359	Lys 359	engineered mutation
Ala 360	Lys 360	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	164552.5
Non-Polymers*	Number of molecules	11
	Total formula weight	1418.3
All*	Total formula weight	165970.8

*Water molecules are not included.