Structure of PDB 5uir Chain A Binding Site BS01

Receptor Information
>5uir Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPGNKMGEGGFGVVYKGYVNNTTVAVKKLADI
TTEELKQQFDQEIKVMAKCQHENLVELLGFSDLCLVYVYMPNGSLLDRLS
CLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTA
KISDFGLARAMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITG
LPAVDEHREPQLLLDIKEEIEDEIEDYIDKKMNDADSTSVEAMYSVASQC
LHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand ID8BY
InChIInChI=1S/C21H18N2O2/c1-13(2)25-20-11-18-16(10-19(20)21(23)24)4-3-5-17(18)15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,24)
InChIKeyIDCYKLUUMJIGRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C(=O)N
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N
CACTVS 3.385CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O
FormulaC21 H18 N2 O2
Name5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide
ChEMBLCHEMBL4086222
DrugBank
ZINC
PDB chain5uir Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uir 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)		E194 V200 A211 K213 Y262 Y264 M265 K313 A315 L318
Binding residue
(residue number reindexed from 1)		E26 V32 A43 K45 Y87 Y89 M90 K138 A140 L143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.14,IC50=71.9nM
BindingDB: IC50=72nM
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 T168
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:5uir, PDBe:5uir, PDBj:5uir
PDBsum5uir
PubMed28498658
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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