Structure of PDB 8tx0 Chain A Binding Site BS01

Receptor Information
>8tx0 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNG
SLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANIL
LDEAFTAKISDFGLARASTVMTSRIVGTTAYMAPEALRGEITPKSDIYSF
GVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADS
TSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDVEU
InChIInChI=1S/C24H27N5O4/c1-14(2)33-20-16(19(30)25-17-5-4-8-29(21(17)31)15-6-7-15)9-28-10-18(26-22(28)27-20)24-11-23(3,12-24)32-13-24/h4-5,8-10,14-15H,6-7,11-13H2,1-3H3,(H,25,30)/t23-,24-
InChIKeyJJZLDWBCAMPSMG-RQNOJGIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1c(cn2cc(nc2n1)C34CC(C3)(OC4)C)C(=O)NC5=CC=CN(C5=O)C6CC6
CACTVS 3.385CC(C)Oc1nc2nc(cn2cc1C(=O)NC3=CC=CN(C4CC4)C3=O)C56COC(C)(C5)C6
ACDLabs 12.01O=C1N(C=CC=C1NC(=O)c1cn2cc(nc2nc1OC(C)C)C12CC(C)(C1)OC2)C1CC1
FormulaC24 H27 N5 O4
Name~{N}-(1-cyclopropyl-2-oxidanylidene-pyridin-3-yl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxy-imidazo[1,2-a]pyrimidine-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8tx0 Chain A Residue 501 [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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PDB8tx0 Discovery of BIO-8169─A Highly Potent, Selective, and Brain-Penetrant IRAK4 Inhibitor for the Treatment of Neuroinflammation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)
M192 A211 Y262 V263 Y264 M265 P266 G268 L318
Binding residue
(residue number reindexed from 1)
M29 A48 Y94 V95 Y96 M97 P98 G100 L150
Annotation score1
External links
PDB RCSB:8tx0, PDBe:8tx0, PDBj:8tx0
PDBsum8tx0
PubMed38695469
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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