Structure of PDB 8br5 Chain BBB Binding Site BS01

Receptor Information
>8br5 Chain BBB (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVA
VKKLATELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNG
SLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANIL
LDEAFTAKISDFGLARAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSF
GVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADS
TSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDR73
InChIInChI=1S/C19H15F3N6O/c1-10-24-15-8-11(12-6-7-23-27-12)14(9-16(15)28(10)2)26-18(29)13-4-3-5-17(25-13)19(20,21)22/h3-9H,1-2H3,(H,23,27)(H,26,29)
InChIKeyXYHNIXWLZJJZRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2n1C)NC(=O)c3cccc(n3)C(F)(F)F)c4ccn[nH]4
CACTVS 3.385Cn1c(C)nc2cc(c3[nH]ncc3)c(NC(=O)c4cccc(n4)C(F)(F)F)cc12
FormulaC19 H15 F3 N6 O
Name~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8br5 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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PDB8br5 Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 K213 Y262 V263 Y264 M265 P266 G268 L318
Binding residue
(residue number reindexed from 1)		M31 V39 A50 K52 Y94 V95 Y96 M97 P98 G100 L150
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:8br5, PDBe:8br5, PDBj:8br5
PDBsum8br5
PubMed38228402
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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