5FI4

Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model

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	125287.8	1	UniProt (P42336) Pfam (PF02192) Pfam (PF00794) Pfam (PF00792) Pfam (PF00613) Pfam (PF00454)	Homo sapiens (Human)	PtdIns-3-kinase subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit alpha,p110alpha,Phosphoinositide-3-kinase catalytic alpha polypeptide,Serine/threonine protein kinase PIK3CA
2	B (B)	Phosphatidylinositol 3-kinase regulatory subunit alpha	polymer	323	38743.5	1	UniProt (P27986) Pfam (PF00017) Pfam (PF16454)	Homo sapiens (Human)
3	C (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4	D (A)	~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide	non-polymer		380.3	1	Chemie (5XV)
5	E, F (A, B)	water	water		18.0	263	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
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: 302 - 617 (UniProt: P27986)

PDB	External Database	Details
Met 295	-	initiating methionine
Glu 296	-	expression tag
Tyr 297	-	expression tag
Met 298	-	expression tag
Pro 299	-	expression tag
Met 300	-	expression tag
Glu 301	-	expression tag
Tyr 306	Thr 6	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	164031.3
Non-Polymers*	Number of molecules	2
	Total formula weight	472.4
All*	Total formula weight	164503.7

*Water molecules are not included.