Structure of PDB 5uiq Chain A Binding Site BS01

Receptor Information
>5uiq Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPKMGEGGFGVVYKGYVTTVAVKKLAAKQQF
DQEIKVMAKCQHENLVELLGFSSDCLVYVYMPNGSLLDRLSCLDGTPPLS
WHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLAR
ASQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVD
EHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLH
EKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID8BV
InChIInChI=1S/C10H13NO2/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H2,11,12)
InChIKeyBTHLVVULQLRTBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1ccc(c(c1)OC(C)C)C(=O)N
OpenEye OEToolkits 2.0.6CC(C)Oc1ccccc1C(=O)N
CACTVS 3.385CC(C)Oc1ccccc1C(N)=O
FormulaC10 H13 N O2
Name2-[(propan-2-yl)oxy]benzamide
ChEMBLCHEMBL4093989
DrugBank
ZINCZINC000000083593
PDB chain5uiq Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uiq Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 Y262 M265 L318
Binding residue
(residue number reindexed from 1)		M23 V31 A40 Y78 M81 L134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.26,IC50=55.056uM
BindingDB: IC50=55000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D127 K129 A131 N132 D145 T163
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:5uiq, PDBe:5uiq, PDBj:5uiq
PDBsum5uiq
PubMed28498658
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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