8AM0

Crystal structure of human T1061E PI3Kalpha in complex with its regulatory subunit and the inhibitor GDC-0077 (Inavolisib)

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 alpha isoform	polymer	1068	124473.0	1	UniProt (P42336) Pfam (PF02192) Pfam (PF00794) Pfam (PF00792) Pfam (PF00613) Pfam (PF00454) In PDB	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	Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha	polymer	293	35201.8	1	UniProt (P27986-3) Pfam (PF00017) Pfam (PF16454) UniProt (by SIFTS) (P27986) In PDB	Homo sapiens (human)	PI3-kinase regulatory subunit alpha,PI3K regulatory subunit alpha,PtdIns-3-kinase regulatory subunit alpha,Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha,PI3-kinase subunit p85-alpha,PtdIns-3-kinase regulatory subunit p85-alpha
3	A	(2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide	non-polymer		407.4	1	Chemie (MWF)
4	A, B	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
5	A	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
6	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
7		water	water		18.0	189	Chemie (HOH)

Sequence modifications

A: 1 - 1068 (UniProt: P42336)

PDB	External Database	Details
Glu 1061	Thr 1061	engineered mutation

B: 308 - 593 (UniProt: P27986-3)

PDB	External Database	Details
Met 301	-	initiating methionine
His 302	-	expression tag
His 303	-	expression tag
His 304	-	expression tag
His 305	-	expression tag
His 306	-	expression tag
His 307	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	159674.8
Non-Polymers*	Number of molecules	6
	Total formula weight	779.2
All*	Total formula weight	160454.0

*Water molecules are not included.