6G91

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 (A)	Mitogen-activated protein kinase 1	polymer	368	42551.9	1	UniProt (P28482) Pfam (PF00069)	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	B, C (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
3	D (A)	5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine	non-polymer		213.7	1	Chemie (EQW)
4	E (A)	water	water		18.0	468	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	3
	Total formula weight	405.8
All*	Total formula weight	42957.7

*Water molecules are not included.