4ZOP

Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor

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	1074	125287.8	1	UniProt (P42336) Pfam (PF02192) Pfam (PF00794) Pfam (PF00792) Pfam (PF00613) Pfam (PF00454) In PDB	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	Phosphatidylinositol 3-kinase regulatory subunit alpha	polymer	290	34756.3	1	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	(2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide	non-polymer		414.5	1	Chemie (4Q2)
4		water	water		18.0	127	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: 301 - 590 (UniProt: P27986)

PDB	External Database	Details
Tyr 306	Thr 6	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	160044.1
Non-Polymers*	Number of molecules	1
	Total formula weight	414.5
All*	Total formula weight	160458.6

*Water molecules are not included.