5ITD

Crystal structure of PI3K alpha with PI3K delta inhibitor

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)	PtdIns-3-kinase regulatory subunit alpha,Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha,PtdIns-3-kinase regulatory subunit p85-alpha
3	C (A)	5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile	non-polymer		492.5	1	Chemie (6CY)
4	D (A)	water	water		18.0	51	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	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	164031.3
Non-Polymers*	Number of molecules	1
	Total formula weight	492.5
All*	Total formula weight	164523.8

*Water molecules are not included.