Structure of PDB 8br7 Chain BBB Binding Site BS01

Receptor Information
>8br7 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]
FHSFSFYELKNVTNNFDERPISVGGNKMGGVVYKGYVNNTTVAVKKLTEE
LKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLS
CLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTA
KISDFGLARASTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEI
ITGLPAVDEHREPQLLLDIAAAIEDEEKTIEDYIDKKMNDADSTSVEAMY
SVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDR6R
InChIInChI=1S/C27H24N6O5/c34-25(30-11-13-31(14-12-30)27(36)19-5-2-1-3-6-19)18-32-17-21-15-22(9-10-24(21)29-32)28-26(35)20-7-4-8-23(16-20)33(37)38/h1-10,15-17H,11-14,18H2,(H,28,35)
InChIKeyTUROMDAKFFLACO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)Cn3cc4cc(ccc4n3)NC(=O)c5cccc(c5)N(=O)=O
CACTVS 3.385O=C(Cn1cc2cc(NC(=O)c3cccc(c3)[N](=O)=O)ccc2n1)N4CCN(CC4)C(=O)c5ccccc5
FormulaC27 H24 N6 O5
Name3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8br7 Chain BBB 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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PDB8br7 Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
Resolution2.119 Å
Binding residue
(original residue number in PDB)		M192 A211 K213 V246 Y262 V263 M265 G268 R273 D278 T280 L318
Binding residue
(residue number reindexed from 1)		M28 A43 K45 V71 Y87 V88 M90 G93 R98 D103 T105 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8br7, PDBe:8br7, PDBj:8br7
PDBsum8br7
PubMed38228402
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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