Structure of PDB 6mom Chain C Binding Site BS01

Receptor Information
>6mom Chain C (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLADITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYM
PNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSA
NILLDEAFTAKISDFGLARASEQTVMTSRIVGTTAYMAPEALRGEITPKS
DIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKM
NDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS
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 C 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 A315 N316 L318 D329
Binding residue
(residue number reindexed from 1)		M30 G33 V38 A49 Y97 Y99 M100 A150 N151 L153 D164
Annotation score1
Binding affinityMOAD: ic50=0.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D146 K148 A150 N151 D164 T183
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:6mom, PDBe:6mom, PDBj:6mom
PDBsum6mom
PubMed31484791
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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