3T8M

Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform

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	110727.1	1	UniProt (P48736) Pfam (PF00794) Pfam (PF00792) Pfam (PF00613) Pfam (PF00454) In PDB	Homo sapiens (human)	PI3-kinase subunit gamma, PI3K-gamma, PtdIns-3-kinase subunit gamma, Phosphatidylinositol-4,5-bisphosphate 3-kinase 110 kDa catalytic subunit gamma, PtdIns-3-kinase subunit p110-gamma, p120-PI3K
2	A	N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2,8-dicarboxamide	non-polymer		553.1	1	Chemie (3T8)
3		water	water		18.0	15	Chemie (HOH)

Sequence modifications

A: 144 - 1102 (UniProt: P48736)

PDB	External Database	Details
Met 143	-	expression tag
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	110727.1
Non-Polymers*	Number of molecules	1
	Total formula weight	553.1
All*	Total formula weight	111280.2

*Water molecules are not included.