5OQ4

PQR309 - a Potent, Brain-Penetrant, Orally Bioavailable, pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	polymer	966	110756.2	1	UniProt (P48736) Pfam (PF00794) Pfam (PF00792) Pfam (PF00613) Pfam (PF00454) In PDB	Homo sapiens (Human)	PtdIns-3-kinase subunit gamma,Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma,p110gamma,Phosphoinositide-3-kinase catalytic gamma polypeptide,Serine/threonine protein kinase PIK3CG,p120-PI3K
2	A	5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine	non-polymer		411.4	1	Chemie (A3W)
3	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4		water	water		18.0	36	Chemie (HOH)

Sequence modifications

A: 144 - 1102 (UniProt: P48736)

PDB	External Database	Details
Met 143	-	initiating methionine
Arg 459	Gln 459	conflict
His 1103	-	expression tag
His 1104	-	expression tag
His 1105	-	expression tag
His 1106	-	expression tag
His 1107	-	expression tag
His 1108	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	110756.2
Non-Polymers*	Number of molecules	3
	Total formula weight	603.5
All*	Total formula weight	111359.7

*Water molecules are not included.