4O6E

Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2

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	42646.9	1	UniProt (P28482) Pfam (PF00069)	Homo sapiens (human)	MAP kinase 1, MAPK 1, ERT1, Extracellular signal-regulated kinase 2, ERK-2, MAP kinase isoform p42, p42-MAPK, Mitogen-activated protein kinase 2, MAP kinase 2, MAPK 2
2	B (A)	N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide	non-polymer		449.9	1	Chemie (2SH)
3	C (A)	water	water		18.0	196	Chemie (HOH)

Sequence modifications

A: 13 - 360 (UniProt: P28482)

PDB	External Database	Details
Met -7	-	expression tag
Gly -6	-	expression tag
Ser -5	-	expression tag
Ser -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
His 1	-	expression tag
His 2	-	expression tag
Ser 3	-	expression tag
Ser 4	-	expression tag
Gly 5	-	expression tag
Leu 6	-	expression tag
Val 7	-	expression tag
Pro 8	-	expression tag
Arg 9	-	expression tag
Gly 10	-	expression tag
Ser 11	-	expression tag
His 12	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	42646.9
Non-Polymers*	Number of molecules	1
	Total formula weight	449.9
All*	Total formula weight	43096.8

*Water molecules are not included.