3ML8

Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (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)	Homo sapiens (human)	PtdIns-3-kinase subunit gamma, PI3-kinase subunit gamma, PI3K-gamma, Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma, PtdIns-3-kinase subunit p110-gamma, p120-PI3K
2	B (A)	8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one	non-polymer		364.4	1	Chemie (ML8)

Sequence modifications

A: 144 - 1102 (UniProt: P48736)

PDB	External Database	Details
Met 143	-	expression tag
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	1
	Total formula weight	364.4
All*	Total formula weight	111120.6

*Water molecules are not included.