Structure of PDB 6mom Chain D Binding Site BS01

Receptor Information
>6mom Chain D (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYV
YMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIK
SANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGE
ITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDY
IDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDJX4
InChIInChI=1S/C21H23N7O/c1-27-12-14(9-24-27)16-13-28-18(11-23-21(28)8-19(16)29-2)17-4-3-5-20(26-17)25-15-6-7-22-10-15/h3-5,8-9,11-13,15,22H,6-7,10H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyIALDYVNFZAPNJV-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)NC5CCNC5
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)N[C@@H]5CCNC5
ACDLabs 12.01c1c(c(OC)cc2ncc(n12)c3nc(ccc3)NC4CNCC4)c5cn(C)nc5
CACTVS 3.385COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[CH]5CCNC5)n4
CACTVS 3.385COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[C@@H]5CCNC5)n4
FormulaC21 H23 N7 O
Name6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain6mom Chain D Residue 500 [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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PDB6mom Overcoming adaptive therapy resistance in AML by targeting immune response pathways.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M192 G195 V200 A211 Y262 Y264 M265 G268 A315 N316 L318 D329
Binding residue
(residue number reindexed from 1)		M29 G32 V37 A48 Y99 Y101 M102 G105 A152 N153 L155 D166
Annotation score1
Binding affinityMOAD: ic50=0.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 F339 T351
Catalytic site (residue number reindexed from 1) D148 K150 A152 N153 D166 F176 T188
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:6mom, PDBe:6mom, PDBj:6mom
PDBsum6mom
PubMed31484791
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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