5UL1

The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR

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	125243.8	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	293	35142.8	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	3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide	non-polymer		439.5	1	Chemie (8DY)
4		water	water		18.0	163	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
Glu 770	Arg 770	engineered mutation
Lys 780	Trp 780	engineered mutation
Ile 798	Glu 798	engineered mutation
Met 800	Ile 800	engineered mutation
Trp 850	Val 850	engineered mutation
Val 930	Phe 930	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 - 593 (UniProt: P27986)

PDB	External Database	Details
Tyr 306	Thr 6	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	160386.6
Non-Polymers*	Number of molecules	1
	Total formula weight	439.5
All*	Total formula weight	160826.1

*Water molecules are not included.