6CSW

Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-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 (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	AA, BA, CA, DA, E... (D, A, B, C)	SULFATE ION	non-polymer		96.1	14	Chemie (SO4)
3	G, NA (A, D)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
4	H, I (A)	TETRAETHYLENE GLYCOL	non-polymer		194.2	2	Chemie (PG4)
5	J, Z (B, D)	(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one	non-polymer		377.4	2	Chemie (FBY)
6	GA, HA, IA, JA, KA... (D, B, C)	GLYCEROL	non-polymer		92.1	15	Chemie (GOL)
7	OA, Y (D, C)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
8	PA, QA, RA, SA (A, B, C, D)	water	water		18.0	534	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	37
	Total formula weight	4058.5
All*	Total formula weight	168611.0

*Water molecules are not included.