Structure of PDB 5uir Chain A

Receptor sequence
>5uirA (length=272) Species: 9606 (Homo sapiens) [Search protein sequence]
FHSFSFYELKNVTNNFDERPGNKMGEGGFGVVYKGYVNNTTVAVKKLADI
TTEELKQQFDQEIKVMAKCQHENLVELLGFSDLCLVYVYMPNGSLLDRLS
CLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTA
KISDFGLARAMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITG
LPAVDEHREPQLLLDIKEEIEDEIEDYIDKKMNDADSTSVEAMYSVASQC
LHEKKNKRPDIKKVQQLLQEMT
3D structure
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.
ChainA
Resolution2.64 Å
3D
structure
Catalytic site residues are labeled in the structure
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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.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 8BY A E194 V200 A211 K213 Y262 Y264 M265 K313 A315 L318 E26 V32 A43 K45 Y87 Y89 M90 K138 A140 L143 PDBbind-CN: -logKd/Ki=7.14,IC50=71.9nM
BindingDB: IC50=72nM
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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