8SBJ

Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors

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 alpha isoform	polymer	1074	125287.9	1	UniProt (P42336) Pfam (PF02192) Pfam (PF00794) Pfam (PF00792) Pfam (PF00613) Pfam (PF00454)	Homo sapiens (human)	PI3-kinase subunit alpha,PI3K-alpha,PI3Kalpha,PtdIns-3-kinase subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit alpha,PtdIns-3-kinase subunit p110-alpha,p110alpha,Phosphoinositide 3-kinase alpha,Phosphoinositide-3-kinase catalytic alpha polypeptide,Serine/threonine protein kinase PIK3CA
2	B (B)	Phosphatidylinositol 3-kinase regulatory subunit alpha	polymer	293	35142.8	1	UniProt (P27986) Pfam (PF00017) Pfam (PF16454)	Homo sapiens (human)	PtdIns-3-kinase regulatory subunit alpha,Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha,PtdIns-3-kinase regulatory subunit p85-alpha
3	C (A)	(2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine	non-polymer		383.4	1	Chemie (ZUO)
4	D, E (A, B)	water	water		18.0	18	Chemie (HOH)

Sequence modifications

A: 1 - 1068 (UniProt: P42336)

PDB	External Database	Details
Lys 232	Met 232	engineered mutation
Lys 233	Leu 233	engineered mutation
Lys 780	Trp 780	engineered mutation
Met 800	Ile 800	engineered mutation
Trp 850	Val 850	engineered mutation
Val 930	Phe 930	conflict
His 1069	-	expression tag
His 1070	-	expression tag
His 1071	-	expression tag
His 1072	-	expression tag
His 1073	-	expression tag
His 1074	-	expression tag

B: 301 - 593 (UniProt: P27986)

PDB	External Database	Details
Tyr 306	Thr 6	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	160430.6
Non-Polymers*	Number of molecules	1
	Total formula weight	383.4
All*	Total formula weight	160814.1

*Water molecules are not included.