Structure of PDB 8t55 Chain B Binding Site BS01

Receptor Information
>8t55 Chain B (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPFIVLGQEEYGEHHSSIMHCRVDCSGRRVASLDVDGVIKVWSFNPIMQT
KASSISKSPLLSLEWATKRDRLLLLGSGVGTVRLYDTEAKKNLCEININD
NMPRILSLACSPNGASFVCSAAAPSLTSQVPGRLLLWDTKTMKQQLQFSL
DPEPIAINCTAFNHNGNLLVTGAADGVIRLFDMQQHECAMSWRAHYGEVY
SVEFSYDENTVYSIGEDGKFIQWNIHKSGLKVSEYSLPSDATGPFVLSGY
SGYKQVQVPRGRLFAFDSEGNYMLTCSATGGVIYKLGEKVLESCLSLGGH
RAPVVTVDWSTAMDCGTCLTASMDGKIKLTTLLA
Ligand information
Ligand IDZI3
InChIInChI=1S/C22H23ClN2O3/c1-2-20(26)25-12-4-6-17-18(5-3-7-19(17)25)21(27)24-22(13-28-14-22)15-8-10-16(23)11-9-15/h3,5,7-11H,2,4,6,12-14H2,1H3,(H,24,27)
InChIKeyKBBNTEQRMWVNFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(cc4)Cl
ACDLabs 12.01O=C(NC1(COC1)c1ccc(Cl)cc1)c1cccc2N(CCCc21)C(=O)CC
FormulaC22 H23 Cl N2 O3
NameN-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8t55 Chain B Residue 802 [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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PDB8t55 Co-crystal structure of the WD-repeat domain of human WDR91 in complex with MR46654
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L467 L477 L486 C487 T532 K533 M535
Binding residue
(residue number reindexed from 1)		L74 L84 L93 C94 T139 K140 M142
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0141039 phosphatidylinositol 3-kinase inhibitor activity
Biological Process
GO:0045022 early endosome to late endosome transport
GO:0051898 negative regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8t55, PDBe:8t55, PDBj:8t55
PDBsum8t55
PubMed37996079
UniProtA4D1P6|WDR91_HUMAN WD repeat-containing protein 91 (Gene Name=WDR91)

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