2H96

Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, B)	Mitogen-activated protein kinase 8	polymer	370	42919.6	2	UniProt (P45983) Pfam (PF00069)	Homo sapiens (human)	Stress-activated protein kinase JNK1, c-Jun N-terminal kinase 1, JNK-46
2	B, D (F, G)	C-jun-amino-terminal kinase-interacting protein 1	polymer	11	1345.6	2	UniProt (Q9UQF2)		JNK-interacting protein 1, JIP-1, JNK MAP kinase scaffold protein 1, Islet-brain 1, IB-1, Mitogen-activated protein kinase 8-interacting protein 1
3	E, F, I, J (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
4	G, K (A, B)	5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE	non-polymer		341.4	2	Chemie (893)
5	H, L (A, B)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)

Sequence modifications

A, B: 1 - 364 (UniProt: P45983)

PDB	External Database	Details
Glu 183	Thr 183	engineered mutation
Glu 185	Tyr 185	engineered mutation
His 365	-	expression tag
His 366	-	expression tag
His 367	-	expression tag
His 368	-	expression tag
His 369	-	expression tag
His 370	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	88530.3
Non-Polymers*	Number of molecules	8
	Total formula weight	1251.2
All*	Total formula weight	89781.5

*Water molecules are not included.