8V8J

PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5).

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	polymer	1072	124810.4	2	UniProt (P42336) Pfam (PF02192) Pfam (PF00794) Pfam (PF00792) Pfam (PF00613) Pfam (PF00454) In PDB	Homo sapiens (human)
2	B, D	Phosphatidylinositol 3-kinase regulatory subunit alpha	polymer	279	33667.0	2	UniProt (P27986) Pfam (PF00017) Pfam (PF16454) In PDB	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	A, C	2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid	non-polymer		448.6	2	Chemie (YO4)
4	A, C	N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide	non-polymer		469.6	2	Chemie (YOR)
5	A, C	(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide	non-polymer		393.5	2	Chemie (YNZ)

Sequence modifications

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

PDB	External Database	Details
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	316954.8
Non-Polymers*	Number of molecules	6
	Total formula weight	2623.3
All*	Total formula weight	319578.0

*Water molecules are not included.