6CPW

Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology

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	366	42361.7	1	UniProt (P63086) Pfam (PF00069) In PDB	Rattus norvegicus (Rat)	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	(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide	non-polymer		650.8	1	Chemie (F8V)
4		water	water		18.0	257	Chemie (HOH)

Sequence modifications

A: 1 - 358 (UniProt: P63086)

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	42361.7
Non-Polymers*	Number of molecules	3
	Total formula weight	842.9
All*	Total formula weight	43204.6

*Water molecules are not included.