8G8O

The crystal structure of JAK2 in complex with Compound 31

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Tyrosine-protein kinase JAK2	polymer	318	37458.5	2	UniProt (O60674) Pfam (PF07714)	Homo sapiens (human)	Janus kinase 2,JAK-2
2	C, E (A, B)	[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile	non-polymer		398.5	2	Chemie (YT0)
3	D (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
4	F (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	G, H (A, B)	water	water		18.0	110	Chemie (HOH)

Sequence modifications

A, B: 837 - 1132 (UniProt: O60674)

PDB	External Database	Details
Met 815	-	expression tag
His 816	-	expression tag
His 817	-	expression tag
His 818	-	expression tag
His 819	-	expression tag
His 820	-	expression tag
His 821	-	expression tag
Thr 822	-	expression tag
Ser 823	-	expression tag
Leu 824	-	expression tag
Tyr 825	-	expression tag
Lys 826	-	expression tag
Lys 827	-	expression tag
Ala 828	-	expression tag
Gly 829	-	expression tag
Phe 830	-	expression tag
Leu 831	-	expression tag
Val 832	-	expression tag
Pro 833	-	expression tag
Arg 834	-	expression tag
Gly 835	-	expression tag
Ser 836	-	expression tag
Ser 1073	Met 1073	engineered mutation
Thr 1076	Phe 1076	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	74917.1
Non-Polymers*	Number of molecules	4
	Total formula weight	937.3
All*	Total formula weight	75854.3

*Water molecules are not included.