4JPS

Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors

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)	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 catalytic alpha polypeptide, Serine/threonine protein kinase PIK3CA
2	B	Phosphatidylinositol 3-kinase regulatory subunit alpha	polymer	293	35142.8	1	UniProt (P27986) Pfam (PF00017) Pfam (PF16454) In PDB	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	A	THIOCYANATE ION	non-polymer		58.1	1	Chemie (SCN)
4	A	(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	1	Chemie (1LT)
5		water	water		18.0	506	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: 307 - 593 (UniProt: P27986)

PDB	External Database	Details
Met 301	-	expression tag
His 302	-	expression tag
Asn 303	-	expression tag
Leu 304	-	expression tag
Gln 305	-	expression tag
Tyr 306	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	160430.6
Non-Polymers*	Number of molecules	2
	Total formula weight	499.6
All*	Total formula weight	160930.1

*Water molecules are not included.