Structure of PDB 6o9d Chain A Binding Site BS01

Receptor Information
>6o9d Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVA
VKKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGLCLVYVYMPNG
SLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANIL
LDEAFTAKISDFGLARASQTVMTSRIVGTTAYMAPEALRGEITPKSDIYS
FGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDAD
STSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDLTY
InChIInChI=1S/C22H23N7O/c23-13-15-4-9-28(10-5-15)20-12-18-16(3-1-6-24-18)11-19(20)27-22(30)17-14-26-29-8-2-7-25-21(17)29/h1-3,6-8,11-12,14-15H,4-5,9-10,13,23H2,(H,27,30)
InChIKeyBFBOXYLGKAPSFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCC1CCN(CC1)c2cc3ncccc3cc2NC(=O)c4cnn5cccnc45
ACDLabs 12.01c4c(NC(c1c2n(nc1)cccn2)=O)c(N3CCC(CC3)CN)cc5c4cccn5
OpenEye OEToolkits 2.0.7c1cc2cc(c(cc2nc1)N3CCC(CC3)CN)NC(=O)c4cnn5c4nccc5
FormulaC22 H23 N7 O
NameN-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL3950656
DrugBank
ZINC
PDB chain6o9d 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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PDB6o9d Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 Y262 Y264 M265 P266 G268 A315 L318
Binding residue
(residue number reindexed from 1)		M31 V39 A50 Y94 Y96 M97 P98 G100 A147 L150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,Ki=2nM
BindingDB: IC50=41nM,Ki=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D143 K145 A147 N148 D161 T179
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6o9d, PDBe:6o9d, PDBj:6o9d
PDBsum6o9d
PubMed31082230
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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