Structure of PDB 6n8g Chain B Binding Site BS01

Receptor Information
>6n8g Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNG
SLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANIL
LDEAFTAKISDFGLARASTVMTSRIVGTTAYMAPEALRGEITPKSDIYSF
GVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADS
TSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDKFD
InChIInChI=1S/C29H29N7O3/c37-28(22-6-4-5-21(32-22)20-15-19-7-8-30-27(19)31-18-20)33-23-16-24-26(17-25(23)35-9-2-1-3-10-35)39-29(34-24)36-11-13-38-14-12-36/h4-8,15-18H,1-3,9-14H2,(H,30,31)(H,33,37)
InChIKeyWDJXZWXJDHUFQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(nc(c1)C(=O)Nc2cc3c(cc2N4CCCCC4)oc(n3)N5CCOCC5)c6cc7cc[nH]c7nc6
CACTVS 3.385O=C(Nc1cc2nc(oc2cc1N3CCCCC3)N4CCOCC4)c5cccc(n5)c6cnc7[nH]ccc7c6
ACDLabs 12.01C1CCCCN1c4cc3oc(N2CCOCC2)nc3cc4NC(=O)c5nc(ccc5)c7cc6ccnc6nc7
FormulaC29 H29 N7 O3
NameN-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6n8g Chain B 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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PDB6n8g To be published
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I185 M192 G195 G196 V200 A211 K213 V246 Y262 V263 Y264 M265 G268 L318 D329
Binding residue
(residue number reindexed from 1)		I22 M29 G32 G33 V37 A48 K50 V78 Y94 V95 Y96 M97 G100 L150 D161
Annotation score1
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 T178
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:6n8g, PDBe:6n8g, PDBj:6n8g
PDBsum6n8g
PubMed
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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