8BA3

Crystal structure of JAK2 JH2 in complex with Bemcentinib

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	289	33121.0	1	UniProt (O60674) Pfam (PF07714)	Homo sapiens (human)	Janus kinase 2,JAK-2
2	B (A)	1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine	non-polymer		506.6	1	Chemie (Q8U)
3	C, D, E, F, G (A)	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
4	H (A)	water	water		18.0	257	Chemie (HOH)

Sequence modifications

A: 536 - 812 (UniProt: O60674)

PDB	External Database	Details
Ala 659	Trp 659	engineered mutation
Ala 777	Trp 777	engineered mutation
His 794	Phe 794	engineered mutation
Leu 813	-	expression tag
Val 814	-	expression tag
Pro 815	-	expression tag
Arg 816	-	expression tag
Gly 817	-	expression tag
Ser 818	-	expression tag
His 819	-	expression tag
His 820	-	expression tag
His 821	-	expression tag
His 822	-	expression tag
His 823	-	expression tag
His 824	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33121.0
Non-Polymers*	Number of molecules	6
	Total formula weight	967.1
All*	Total formula weight	34088.1

*Water molecules are not included.