8V8V

PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7).

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	polymer	1073	124867.5	2	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, D (B, D)	Phosphatidylinositol 3-kinase regulatory subunit alpha	polymer	279	33667.0	2	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	E, G (A, C)	2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid	non-polymer		407.5	2	Chemie (YQ2)
4	F, H (A, C)	(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide	non-polymer		441.5	2	Chemie (1LT)
5	I, J, K, L (A, B, C, D)	water	water		18.0	110	Chemie (HOH)

Sequence modifications

A, C: 1 - 1068 (UniProt: P42336)

PDB	External Database	Details
Gly -4	-	expression tag
Ala -3	-	expression tag
Met -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Arg 1047	His 1047	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	317068.9
Non-Polymers*	Number of molecules	4
	Total formula weight	1697.9
All*	Total formula weight	318766.8

*Water molecules are not included.