Structure of PDB 6ega Chain A Binding Site BS01

Receptor Information
>6ega Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSFSFYELKNVTNNFDERPISVGGNKMGEGGVVYKGYVNNTTVAVKKLTT
EELKQQFDQEIKVMAKCQHENLVELLGFSSDDLCLVYVYMPNGSLLDRLS
CLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTA
KISDFVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREP
QLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNK
RPDIKKVQQLLQEMTA
Ligand information
Ligand IDJ8A
InChIInChI=1S/C29H27F3N6O2S/c30-29(31,32)22-15-21(7-6-20(22)16-38-12-10-33-11-13-38)34-26(40)19-3-1-2-18(14-19)23-8-9-24-27(35-23)41-28(36-24)37-25(39)17-4-5-17/h1-3,6-9,14-15,17,33H,4-5,10-13,16H2,(H,34,40)(H,36,37,39)
InChIKeyBBTDRPBKISKELY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCNCC3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6
ACDLabs 12.01c1cc(cc(c1)C(Nc3ccc(CN2CCNCC2)c(c3)C(F)(F)F)=O)c5ccc6nc(NC(=O)C4CC4)sc6n5
CACTVS 3.385FC(F)(F)c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3)ccc1CN6CCNCC6
FormulaC29 H27 F3 N6 O2 S
Name3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
ChEMBL
DrugBank
ZINC
PDB chain6ega 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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PDB6ega Conformational flexibility and inhibitor binding to unphosphorylated interleukin-1 receptor-associated kinase 4 (IRAK4).
Resolution2.512 Å
Binding residue
(original residue number in PDB)		M192 A211 E233 V236 M237 Y262 Y264 M265 G268 I308 H309 L318 S328 D329 F330
Binding residue
(residue number reindexed from 1)		M27 A44 E60 V63 M64 Y87 Y89 M90 G93 I133 H134 L143 S153 D154 F155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.78,IC50=165.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D136 K138 A140 N141 D154 T158
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
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Biological Process
External links
PDB RCSB:6ega, PDBe:6ega, PDBj:6ega
PDBsum6ega
PubMed30679311
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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