6G93

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	42551.9	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	5	Chemie (SO4)
3	A	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one	non-polymer		344.8	1	Chemie (EU2)
4		water	water		18.0	402	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	42551.9
Non-Polymers*	Number of molecules	6
	Total formula weight	825.1
All*	Total formula weight	43377.0

*Water molecules are not included.