Structure of PDB 4ezl Chain A Binding Site BS01

Receptor Information
>4ezl Chain A (length=834) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRD
PKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPG
AILQSFFTKEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVL
DTPPDPALDEVRKCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQV
LCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLL
LIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHP
IRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKL
FSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRA
IAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIG
HFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEML
QKVTLDIKSLSADVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGA
LAIEKCTVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLIL
QILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQST
VGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIG
DRHNDNIMITETGNLFHIDFGERVPFVLTPDFLFVMGTSGKKTSPHFQKF
QDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGK
NEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG
Ligand information
Ligand ID0SE
InChIInChI=1S/C24H32N8O2/c1-24(2,33)17-5-7-31(8-6-17)15-18-3-4-19-20(28-18)22(32-9-11-34-12-10-32)30-21(29-19)16-13-26-23(25)27-14-16/h3-4,13-14,17,33H,5-12,15H2,1-2H3,(H2,25,26,27)
InChIKeySQGDUMWGWUGDIS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cnc(nc4)N)N5CCOCC5)O
CACTVS 3.370CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5
ACDLabs 12.01n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c5cnc(nc5)N
FormulaC24 H32 N8 O2
Name2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
ChEMBLCHEMBL2152771
DrugBank
ZINCZINC000095574793
PDB chain4ezl Chain A Residue 1201 [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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PDB4ezl Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf
Resolution2.94 Å
Binding residue
(original residue number in PDB)		M804 I831 I879 I881 V882 T887 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M559 I586 I634 I636 V637 T642 M708 I718 D719
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.59,IC50=2.6nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
2.7.1.154: phosphatidylinositol-4-phosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4ezl, PDBe:4ezl, PDBj:4ezl
PDBsum4ezl
PubMed22672799
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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