Structure of PDB 6ega Chain B Binding Site BS01

Receptor Information
>6ega Chain B (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLAALKQQFDQEIKVMAKCQHENLVELLGFSSDGDLCLVYVYMPNGSLLD
RLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEA
FTAKISDFVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEH
REPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEK
KNKRPDIKKVQQLLQEMTA
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 B 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)		A211 E233 M237 V246 Y262 Y264 M265 I308 H309 L318 S328 D329
Binding residue
(residue number reindexed from 1)		A48 E62 M66 V75 Y90 Y92 M93 I136 H137 L146 S156 D157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D139 K141 A143 N144 D157 T161
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:6ega, PDBe:6ega, PDBj:6ega
PDBsum6ega
PubMed30679311
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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