Structure of PDB 6tnr Chain A Binding Site BS01

Receptor Information
>6tnr Chain A (length=863) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRVKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQ
LGWVEWLQYSFPLQLEPSARGNRALLVNVKFEGSEESFTFQVSTKDMPLA
LMACALRKKATVFRQPLVEQPEEYALQVNGRHEYLYGNYPLCHFQYICSC
LHSGLTPHLTMVHSSSILAMRDEQSNPASLWSLEQPFSIELIEGRKVNAD
ERMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPR
MARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGT
VRGNPNTESAAALVIYLPEVAPHPVYFPALEKILELGRHGERGRITEEEQ
LQLREILERGELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDV
AQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQY
LLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVA
LRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQT
KEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWI
MYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMT
PYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKS
KNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHID
FGHFLGNRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRR
HGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKF
NEALRESWKTKVN
Ligand information
Ligand IDNQ2
InChIInChI=1S/C25H35N3O6S/c1-25(2,29)20-5-7-28(8-6-20)9-10-34-23-13-17(11-19-15-33-16-21(19)23)18-12-22(27-35(4,30)31)24(32-3)26-14-18/h11-14,20,27,29H,5-10,15-16H2,1-4H3
InChIKeyYTBODSVQSOILIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc3COCc3c(OCCN4CCC(CC4)C(C)(C)O)c2
OpenEye OEToolkits 2.0.7CC(C)(C1CCN(CC1)CCOc2cc(cc3c2COC3)c4cc(c(nc4)OC)NS(=O)(=O)C)O
FormulaC25 H35 N3 O6 S
Name~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide
ChEMBLCHEMBL4556087
DrugBank
ZINC
PDB chain6tnr 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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PDB6tnr Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M752 S754 W760 I777 K779 D787 I825 V828 M900 I910 D911
Binding residue
(residue number reindexed from 1)		M591 S593 W599 I616 K618 D626 I664 V667 M739 I749 D750
Annotation score1
Binding affinityMOAD: ic50=0.00000001M
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:6tnr, PDBe:6tnr, PDBj:6tnr
PDBsum6tnr
PubMed31855425
UniProtO35904|PK3CD_MOUSE Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Gene Name=Pik3cd)

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