6TPE

Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity

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 JAK1	polymer	291	33618.3	2	UniProt (P23458) Pfam (PF07714)	Homo sapiens (Human)	Janus kinase 1,JAK-1
2	C, D (A, B)	2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile	non-polymer		270.3	2	Chemie (NTW)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67236.7
Non-Polymers*	Number of molecules	2
	Total formula weight	540.7
All*	Total formula weight	67777.3

*Water molecules are not included.