4WAF

Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha

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	1073	125126.6	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	323	38743.5	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	N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide	non-polymer		436.5	1	Chemie (3K6)
4		water	water		18.0	288	Chemie (HOH)

Sequence modifications

A: 2 - 1068 (UniProt: P42336)

PDB	External Database	Details
Lys 232	Met 232	engineered mutation
Lys 233	Leu 233	engineered mutation
Met 800	Ile 800	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: 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	163870.1
Non-Polymers*	Number of molecules	1
	Total formula weight	436.5
All*	Total formula weight	164306.7

*Water molecules are not included.