9T20

JAK2-ruxolitinib complex with Y1007F and Y1008F mutations in the activation loop

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Tyrosine-protein kinase JAK2	polymer	316	37076.3	1	UniProt (O60674) Pfam (PF07714)	Homo sapiens (human)	Janus kinase 2,JAK-2
2	B (A)	(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile	non-polymer		306.4	1	Chemie (RXT)
3	C, D, E (A)	SODIUM ION	non-polymer		23.0	3	Chemie (NA) PubChem (923)
4	F (A)	water	water		18.0	66	Chemie (HOH)

Sequence modifications

A: 840 - 1132 (UniProt: O60674)

PDB	External Database	Details
Met 817	-	initiating methionine
His 818	-	expression tag
His 819	-	expression tag
His 820	-	expression tag
His 821	-	expression tag
His 822	-	expression tag
His 823	-	expression tag
Ser 824	-	expression tag
Ser 825	-	expression tag
Gly 826	-	expression tag
Val 827	-	expression tag
Asp 828	-	expression tag
Leu 829	-	expression tag
Gly 830	-	expression tag
Thr 831	-	expression tag
Glu 832	-	expression tag
Asn 833	-	expression tag
Leu 834	-	expression tag
Tyr 835	-	expression tag
Phe 836	-	expression tag
Gln 837	-	expression tag
Ser 838	-	expression tag
Met 839	-	expression tag
Phe 1007	Tyr 1007	engineered mutation
Phe 1008	Tyr 1008	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	37076.3
Non-Polymers*	Number of molecules	4
	Total formula weight	375.3
All*	Total formula weight	37451.7

*Water molecules are not included.