6DD4

Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor

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	Serine/threonine-protein kinase VRK1	polymer	364	41138.1	4	UniProt (Q99986) Pfam (PF00069) In PDB	Homo sapiens (Human)	Vaccinia-related kinase 1
2	D, A, C	CHLORIDE ION	non-polymer		35.5	8	Chemie (CL)
3	D, A, B, C	ACETATE ION	non-polymer		59.0	7	Chemie (ACT)
4	B, D	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one	non-polymer		391.4	2	Chemie (G6J)
5	D, B, C	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
6	B, C	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
7		water	water		18.0	229	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	25
	Total formula weight	2240.3
All*	Total formula weight	166792.8

*Water molecules are not included.