8AOA

Covalent and non-covalent inhibitor of ERK2 (two sites)

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	1	Chemie (SO4)
3	A	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
4	A	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
5	A	~{N}-pyridin-3-ylprop-2-enamide	non-polymer		148.2	1	Chemie (N83)
6	A	~{N}-pyridin-3-ylpropanamide	non-polymer		150.2	1	Chemie (OZU)
7		water	water		18.0	473	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	7
	Total formula weight	658.7
All*	Total formula weight	43210.7

*Water molecules are not included.