Structure of PDB 4ezj Chain A Binding Site BS01

Receptor Information
>4ezj 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
EMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSS
VKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAV
QKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFL
FWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKV
TLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGA
LAIEKCTVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLIL
QILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQST
VGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIG
DRHNDNIMITETGNLFHIDFGERVPFVLTPDFLFVMGTSGKKTSPHFQKF
QDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGK
NEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG
Ligand information
Ligand ID0SC
InChIInChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3
InChIKeyONEJEIKQLAZPNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5cc[nH]c5ccc4F)N6CCOCC6)O
CACTVS 3.370CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56
ACDLabs 12.01Fc6ccc1c(ccn1)c6c3nc(N2CCOCC2)c4nc(ccc4n3)CN5CCC(C(O)(C)C)CC5
FormulaC28 H33 F N6 O2
Name2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
ChEMBLCHEMBL2152768
DrugBank
ZINCZINC000072316390
PDB chain4ezj 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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PDB4ezj Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf
Resolution2.67 Å
Binding residue
(original residue number in PDB)		M804 W812 I831 K833 D841 Y867 I879 E880 I881 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M559 W567 I586 K588 D596 Y622 I634 E635 I636 V637 M708 I718 D719
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.42,IC50=3.8nM
BindingDB: IC50=1585nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ezj, PDBe:4ezj, PDBj:4ezj
PDBsum4ezj
PubMed22672799
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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