8TGD

STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha

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	1068	124464.0	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	293	35201.8	2	UniProt (P27986) Pfam (PF00017) Pfam (PF16454)	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	E, F, G, H, I... (A, C)	1,2-ETHANEDIOL	non-polymer		62.1	13	Chemie (EDO)
4	O, T (A, C)	N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide	non-polymer		407.4	2	Chemie (X3N)
5	P, U (A, C)	N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea	non-polymer		401.3	2	Chemie (ZWE)
6	V, W, X (A, B, C)	water	water		18.0	140	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Arg 1047	His 1047	variant

B, D: 308 - 593 (UniProt: P27986)

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	4
	Total formula weight	319331.6
Non-Polymers*	Number of molecules	17
	Total formula weight	2424.2
All*	Total formula weight	321755.8

*Water molecules are not included.