5U6I

Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity

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	3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole	non-polymer		338.4	1	Chemie (81Y)
3	A	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
4		water	water		18.0	252	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	5
	Total formula weight	722.7
All*	Total formula weight	43084.4

*Water molecules are not included.