Structure of PDB 4yo6 Chain B Binding Site BS02

Receptor Information
>4yo6 Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTV
AVKKLAFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDR
LSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAF
TAKISDFGLARQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLE
IITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAM
YSVASQCLHEKKNKRPDIKKVQQLLQEMTA
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 D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		W285 C289 D422 S425 M457 T458 A459
Binding residue
(residue number reindexed from 1)		W112 C116 D243 S246 M278 T279 A280
Annotation score1
Binding affinityBindingDB: IC50=2200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D138 K140 A142 N143 D156 T172
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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