Structure of PDB 4bfr Chain A Binding Site BS01

Receptor Information
>4bfr Chain A (length=855) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSKIGVLIGKGLHEFDALKDPEVNEFRRKMRKFSEAKIQSLVGLSWIDWL
KHTYPPEHEPSVLENLEDKLYGGKLVVAVHFENSQDVFSFQVSPNLNPIK
INELAIQKRLTIASPCDYVLQVSGRVEYVFGDHPLIQFQYIRNCVMNRTL
PHFILVECCKIKKMYEQEMIAIEAAIIWDNNNPFQITLVKGNKLNHVRAG
LFHGTELLCKTVVSSEIIWNEQLEFDINICDLPRMARLCFAVYYPVAWVN
TMVFDFKGQLRSGDVILHSWSSFPDELEEMLNPMGTVQTNPYAENATALH
ITFPENKKQPCYYPPFDKIIEKAAELASKKFLAVLKEILDRDPLSQLCEN
EMDLIWTLRQDCRENFPQSLPKLLLSIKWNKLEDVAQLQALLQIWPKLPP
REALELLDFNYPDQYVREYAVGCLRQMSDEELSQYLLQLVQVLKYEPFLD
CALSRFLLERALDNRRIGQFLFWHLRSEVHTPAVSVQFGVILEAYCRGSV
GHMKVLSKQVEALNKLKTLNSLIKLNAVKLSRAKGKEAMHTCLKQSAYRE
ALSDLQSPLNPCVILSELYVEKCKYMDSKMKPLWLVYSSRAFGEDSVGVI
FKNGDDLRQDMLTLQMLRLMDLLWKEAGLDLRMLPYGCLATGDRSGLIEV
VSTSETIADIQLNSSNVAATAAFNKDALLNWLKEYNSGDDLDRAIEEFTL
SCAGYCVASYVLGIGDRHSDNIMVKKTGQLFHIDFGHILGNFRVPFILTY
DFIHVIQQGKTGNTEKFGRFRQCCEDAYLILRRHGNLFITLFALMLTAGL
PELTSVKDIQYLKDSLALGKSEEEALKQFKQKFDEALRESWTTKVNWMAH
TVRKD
Ligand information
Ligand IDJ82
InChIInChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1
InChIKeyUAXHPOBBKRWJGA-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
CACTVS 3.385
OpenEye OEToolkits 1.9.2		C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
CACTVS 3.385C[CH]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
ACDLabs 12.01O=C1C=C(N=C(N1)CC(=O)N3c2ccccc2CC3C)N4CCOCC4
FormulaC19 H22 N4 O3
Name2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE
ChEMBLCHEMBL3112866
DrugBank
ZINCZINC000068248353
PDB chain4bfr Chain A Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bfr Discovery and Optimization of Pyrimidone Indoline Amide Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y772 M773 W781 I797 Y833 I845 E846 V847 V848 M920 I930 D931
Binding residue
(residue number reindexed from 1)		Y575 M576 W584 I600 Y636 I648 E649 V650 V651 M723 I733 D734
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.64,IC50=23nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
GO:0016303 1-phosphatidylinositol-3-kinase activity
Biological Process
GO:0043491 phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bfr, PDBe:4bfr, PDBj:4bfr
PDBsum4bfr
PubMed24387221
UniProtQ8BTI9|PK3CB_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (Gene Name=Pik3cb)

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