Structure of PDB 5o83 Chain A Binding Site BS01

Receptor Information
>5o83 Chain A (length=794) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLG
WVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACAL
RKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSLTPHLTM
VHSSSILAMRDEQSNWSLEQPFSILIEGRKVNADMKLVVQAGLFHGNEML
CKTVSSSECSEPVWEFDISVCDLPRMARLCFALYAVDCPIAWANLMLFDY
KDQLKTGERCLYMWPSVLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPA
LEKILELLYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQML
YLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQL
VQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFG
LIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMM
HMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSS
EEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGC
LPTGDRTGLIEVVLHSDTIANIQLNAAFNKDALLNWLKSKNPGEALDRAI
EEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNVPFI
LTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRA
AGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESW
Ligand information
Ligand ID9NQ
InChIInChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1
InChIKeyMWKYMZXCGYXLPL-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CC[C@@H](C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(F)F
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC(C1)Nc2c3c(ncn2)CCN(C3)c4cc(c(nc4)OC)C(F)(F)F
OpenEye OEToolkits 2.0.6CCC(=O)N1CC[C@@H](C1)Nc2c3c(ncn2)CCN(C3)c4cc(c(nc4)OC)C(F)(F)F
CACTVS 3.385CCC(=O)N1CC[CH](C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(F)F
FormulaC21 H25 F3 N6 O2
NameLeniolisib
ChEMBLCHEMBL3643413
DrugBankDB16217
ZINC
PDB chain5o83 Chain A Residue 1101 [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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PDB5o83 Discovery of CDZ173 (Leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M752 P758 W760 K779 D787 I825 V828 M900 I910 D911
Binding residue
(residue number reindexed from 1)		M537 P543 W545 K564 D572 I610 V613 M678 I688 D689
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,IC50=0.011uM
BindingDB: IC50=101nM
Enzymatic activity
Enzyme Commision number 2.7.1.137: phosphatidylinositol 3-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:5o83, PDBe:5o83, PDBj:5o83
PDBsum5o83
PubMed28947947
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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