Structure of PDB 8br6 Chain BBB Binding Site BS01

Receptor Information
>8br6 Chain BBB (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKK
LAALKQQFDQEIKVMAKCQHENLVELLGFSSDLCLVYVYMPNGSLLDRLS
CLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTA
KISDFGLARQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEII
TGLPAVDEHREPQLLLDIAAAIEDEEKTIEDYIDKKMNDADSTSVEAMYS
VASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDR6I
InChIInChI=1S/C20H26N4O5S/c1-20(2,26)18-7-5-6-14(21-18)19(25)22-16-10-13-12-24(8-9-30(4,27)28)23-15(13)11-17(16)29-3/h5-7,10-11,23,26H,8-9,12H2,1-4H3,(H,22,25)
InChIKeyHQQITEXYMNLVOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2NN(CC[S](C)(=O)=O)Cc2cc1NC(=O)c3cccc(n3)C(C)(C)O
OpenEye OEToolkits 3.1.0.0CC(C)(c1cccc(n1)C(=O)Nc2cc3c(cc2OC)NN(C3)CCS(=O)(=O)C)O
FormulaC20 H26 N4 O5 S
Name~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8br6 Chain BBB Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8br6 Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
Resolution2.167 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 V246 Y262 Y264 M265 P266 N267 G268 R273 L318
Binding residue
(residue number reindexed from 1)		M28 V36 A47 V74 Y87 Y89 M90 P91 N92 G93 R98 L143
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8br6, PDBe:8br6, PDBj:8br6
PDBsum8br6
PubMed38228402
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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