Structure of PDB 5ae9 Chain A Binding Site BS01

Receptor Information
>5ae9 Chain A (length=858) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQL
GWVEWLQYSFPLQLEPSARGNRALLVNVKFEGSEESFTFQVSTKDMPLAL
MACALRKKATVFRQPLVEQPEEYALQVNGRHEYLYGNYPLCHFQYICSCL
HSGLTPHLTMVHSSSILAMRDEQSNSLWSLEQPFSIELIEGRKVNADERM
KLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMAR
LCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRG
NPNTESAAALVIYLPEVAPHPVYFPALEKILELGRHGERGRITEEEQLQL
REILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQML
YLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQL
VQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFG
LIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMM
HMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSS
EEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGC
LPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPG
EALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHF
LGNERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLF
LHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALR
ESWKTKVN
Ligand information
Ligand IDOKO
InChIInChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)/t14-,15+
InChIKeyNLUPPCTVKHDVIQ-GASCZTMLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[C@@H](C)O[C@@H](C)C5)cn4
OpenEye OEToolkits 1.7.6CC1CN(CC(O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cc(c(nc5)OC)NS(=O)(=O)C
OpenEye OEToolkits 1.7.6C[C@@H]1CN(C[C@@H](O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cc(c(nc5)OC)NS(=O)(=O)C
CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[CH](C)O[CH](C)C5)cn4
FormulaC24 H28 N6 O5 S
NameN-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE
ChEMBLCHEMBL4434674
DrugBank
ZINCZINC000095938263
PDB chain5ae9 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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PDB5ae9 Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		M752 S754 W760 I777 K779 D787 I825 V827 V828 D832 M900 I910 D911
Binding residue
(residue number reindexed from 1)		M587 S589 W595 I612 K614 D622 I660 V662 V663 D667 M735 I745 D746
Annotation score1
Binding affinityMOAD: Ki=0.0794nM
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:5ae9, PDBe:5ae9, PDBj:5ae9
PDBsum5ae9
PubMed26301626
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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