6G9J

Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Mitogen-activated protein kinase 1	polymer	368	42704.2	1	UniProt (P28482) Pfam (PF00069) In PDB	Homo sapiens (Human)	MAPK 1,ERT1,Extracellular signal-regulated kinase 2,ERK-2,MAP kinase isoform p42,p42-MAPK,Mitogen-activated protein kinase 2,MAPK 2
2	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
3	A	2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide	non-polymer		506.0	1	Chemie (ERK)
4		water	water		18.0	403	Chemie (HOH)

Sequence modifications

A: 1 - 360 (UniProt: P28482)

PDB	External Database	Details
Met -7	-	initiating methionine
Ala -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	42704.2
Non-Polymers*	Number of molecules	3
	Total formula weight	698.1
All*	Total formula weight	43402.3

*Water molecules are not included.