8BXC

Crystal structure of JAK2 JH1 in complex with itacitinib

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	316	37268.3	2	UniProt (O60674) Pfam (PF07714)	Homo sapiens (human)	Janus kinase 2,JAK-2
2	C, E (A, B)	Itacitinib	non-polymer		553.5	2	Chemie (S4R)
3	D (B)	MALONATE ION	non-polymer		102.0	1	Chemie (MLI)
4	F, G (A, B)	water	water		18.0	373	Chemie (HOH)

Sequence modifications

A, B: 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

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	74536.6
Non-Polymers*	Number of molecules	3
	Total formula weight	1209.1
All*	Total formula weight	75745.6

*Water molecules are not included.