Structure of PDB 4yo6 Chain A Binding Site BS01

Receptor Information
>4yo6 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPN
GSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANI
LLDEAFTAKISDFGLARASEQTVMTSRIVGTTAYMAPEALRGEITPKSDI
YSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMND
ADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID4GD
InChIInChI=1S/C17H14N6O/c1-12-10-15(23(21-12)13-6-3-2-4-7-13)20-17(24)14-11-19-22-9-5-8-18-16(14)22/h2-11H,1H3,(H,20,24)
InChIKeyMCBSZIDQUDBWTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4
CACTVS 3.385Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4
ACDLabs 12.01N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nccc4
FormulaC17 H14 N6 O
NameN-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL1439445
DrugBank
ZINC
PDB chain4yo6 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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PDB4yo6 Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		M192 G193 V200 A211 Y262 Y264 M265 G268 S269
Binding residue
(residue number reindexed from 1)		M30 G31 V38 A49 Y95 Y97 M98 G101 S102
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM
BindingDB: IC50=2200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D144 K146 A148 N149 D162 T181
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:4yo6, PDBe:4yo6, PDBj:4yo6
PDBsum4yo6
PubMed26101573
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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