Structure of PDB 4ezk Chain A Binding Site BS01

Receptor Information
>4ezk Chain A (length=842) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRD
PKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPG
AILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHV
VLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQH
GQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYY
VNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILL
DNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPK
AYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSD
ENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLR
NKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQ
VIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPY
DPGLKAGALAIEKCTVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDD
LRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATT
IAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCV
ATFVLGIGDRHNDNIMITETGNLFHIDFGHIERVPFVLTPDFLFVMGTSG
KKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIE
YIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV
Ligand information
Ligand ID0SD
InChIInChI=1S/C27H33N7O2/c1-27(2,35)18-8-10-33(11-9-18)17-19-6-7-23-24(29-19)26(34-12-14-36-15-13-34)31-25(30-23)20-4-3-5-22-21(20)16-28-32-22/h3-7,16,18,35H,8-15,17H2,1-2H3,(H,28,32)
InChIKeyYEOXTSXBPMKEQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O
CACTVS 3.370CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56
ACDLabs 12.01n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c6cccc5nncc56
FormulaC27 H33 N7 O2
Name2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
ChEMBLCHEMBL2152770
DrugBank
ZINCZINC000095577691
PDB chain4ezk Chain A Residue 4000 [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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PDB4ezk Potent and selective inhibitors of PI3K-delta: obtaining isoform selectivity from the affinity pocket and tryptophan shelf
Resolution2.803 Å
Binding residue
(original residue number in PDB)		W812 I831 Y867 E880 I881 V882 K890 M953 I963 D964
Binding residue
(residue number reindexed from 1)		W575 I594 Y630 E643 I644 V645 K653 M716 I726 D727
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.20,IC50=6.3nM
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
View graph for
Biological Process
External links
PDB RCSB:4ezk, PDBe:4ezk, PDBj:4ezk
PDBsum4ezk
PubMed22672799
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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