4AJW

Discovery and Optimization of New Benzimidazole- and Benzoxazole-Pyrimidone Selective PI3KBeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
A	0001782	biological_process	B cell homeostasis
A	0002250	biological_process	adaptive immune response
A	0002376	biological_process	immune system process
A	0005524	molecular_function	ATP binding
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0005886	cellular_component	plasma membrane
A	0005942	cellular_component	phosphatidylinositol 3-kinase complex
A	0006629	biological_process	lipid metabolic process
A	0006935	biological_process	chemotaxis
A	0006954	biological_process	inflammatory response
A	0007166	biological_process	cell surface receptor signaling pathway
A	0010628	biological_process	positive regulation of gene expression
A	0016301	molecular_function	kinase activity
A	0016303	molecular_function	1-phosphatidylinositol-3-kinase activity
A	0016477	biological_process	cell migration
A	0016740	molecular_function	transferase activity
A	0022603	biological_process	regulation of anatomical structure morphogenesis
A	0030154	biological_process	cell differentiation
A	0035005	molecular_function	1-phosphatidylinositol-4-phosphate 3-kinase activity
A	0036092	biological_process	phosphatidylinositol-3-phosphate biosynthetic process
A	0042113	biological_process	B cell activation
A	0043491	biological_process	phosphatidylinositol 3-kinase/protein kinase B signal transduction
A	0045087	biological_process	innate immune response
A	0045766	biological_process	positive regulation of angiogenesis
A	0046854	biological_process	phosphatidylinositol phosphate biosynthetic process
A	0046934	molecular_function	1-phosphatidylinositol-4,5-bisphosphate 3-kinase activity
A	0048015	biological_process	phosphatidylinositol-mediated signaling
A	0048872	biological_process	homeostasis of number of cells
A	0050832	biological_process	defense response to fungus
A	0051094	biological_process	positive regulation of developmental process
A	0051240	biological_process	positive regulation of multicellular organismal process
A	0098542	biological_process	defense response to other organism
A	2000026	biological_process	regulation of multicellular organismal development
B	0000166	molecular_function	nucleotide binding
B	0001782	biological_process	B cell homeostasis
B	0002250	biological_process	adaptive immune response
B	0002376	biological_process	immune system process
B	0005524	molecular_function	ATP binding
B	0005737	cellular_component	cytoplasm
B	0005829	cellular_component	cytosol
B	0005886	cellular_component	plasma membrane
B	0005942	cellular_component	phosphatidylinositol 3-kinase complex
B	0006629	biological_process	lipid metabolic process
B	0006935	biological_process	chemotaxis
B	0006954	biological_process	inflammatory response
B	0007166	biological_process	cell surface receptor signaling pathway
B	0010628	biological_process	positive regulation of gene expression
B	0016301	molecular_function	kinase activity
B	0016303	molecular_function	1-phosphatidylinositol-3-kinase activity
B	0016477	biological_process	cell migration
B	0016740	molecular_function	transferase activity
B	0022603	biological_process	regulation of anatomical structure morphogenesis
B	0030154	biological_process	cell differentiation
B	0035005	molecular_function	1-phosphatidylinositol-4-phosphate 3-kinase activity
B	0036092	biological_process	phosphatidylinositol-3-phosphate biosynthetic process
B	0042113	biological_process	B cell activation
B	0043491	biological_process	phosphatidylinositol 3-kinase/protein kinase B signal transduction
B	0045087	biological_process	innate immune response
B	0045766	biological_process	positive regulation of angiogenesis
B	0046854	biological_process	phosphatidylinositol phosphate biosynthetic process
B	0046934	molecular_function	1-phosphatidylinositol-4,5-bisphosphate 3-kinase activity
B	0048015	biological_process	phosphatidylinositol-mediated signaling
B	0048872	biological_process	homeostasis of number of cells
B	0050832	biological_process	defense response to fungus
B	0051094	biological_process	positive regulation of developmental process
B	0051240	biological_process	positive regulation of multicellular organismal process
B	0098542	biological_process	defense response to other organism
B	2000026	biological_process	regulation of multicellular organismal development

Functional Information from PDB Data

site_id	AC1
Number of Residues	10
Details	BINDING SITE FOR RESIDUE VWN A 2027

Chain	Residue
A	PHE751
A	ASP911
A	MET752
A	PRO758
A	TRP760
A	ILE777
A	LYS779
A	GLU826
A	VAL828
A	MET900

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site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE VWN B 2027

Chain	Residue
B	MET752
B	PRO758
B	TRP760
B	ILE777
B	LYS779
B	GLU826
B	VAL828
B	MET900
B	ASP911

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Functional Information from PROSITE/UniProt

site_id	PS00915
Number of Residues	15
Details	PI3_4_KINASE_1 Phosphatidylinositol 3- and 4-kinases signature 1. FKng.DDLRQDmltlQ

Chain	Residue	Details
A	PHE778-GLN792

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site_id	PS00916
Number of Residues	21
Details	PI3_4_KINASE_2 Phosphatidylinositol 3- and 4-kinases signature 2. ScAgycVatYVLgIgDRHsdN

Chain	Residue	Details
A	SER878-ASN898

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	12
Details	Region: {"description":"G-loop","evidences":[{"source":"PROSITE-ProRule","id":"PRU00269","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	16
Details	Region: {"description":"Catalytic loop","evidences":[{"source":"PROSITE-ProRule","id":"PRU00269","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

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