2NO3

Novel 4-anilinopyrimidines as potent JNK1 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			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, H, I (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
4	G, J (A, B)	2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE	non-polymer		321.3	2	Chemie (859)

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	6
	Total formula weight	1026.9
All*	Total formula weight	89557.3

*Water molecules are not included.