Structure of PDB 6lxy Chain A Binding Site BS01

Receptor Information
>6lxy Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVY
VYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDI
KSANILLDEAFTAKISDFGLARASEKQTVMTSRIVGTTAYMAPEALRGEI
TPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYI
DKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDEXF
InChIInChI=1S/C20H25F2N7O2/c1-11(2)26-14-7-16(27-18-13(21)10-29-17(28-18)5-6-25-29)23-8-12(14)19(30)24-9-15(22)20(3,4)31/h5-8,10-11,15,31H,9H2,1-4H3,(H,24,30)(H2,23,26,27,28)/t15-/m1/s1
InChIKeySNCZIVUNTWOQAF-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)Nc2c(cn3c(n2)ccn3)F
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)Nc2c(cn3c(n2)ccn3)F
CACTVS 3.385CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[CH](F)C(C)(C)O
FormulaC20 H25 F2 N7 O2
NameN-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
ChEMBLCHEMBL4634922
DrugBank
ZINC
PDB chain6lxy 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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PDB6lxy Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		I185 M192 V200 A211 V246 Y262 Y264 M265 P266 G268 R273 L318
Binding residue
(residue number reindexed from 1)		I23 M30 V38 A49 V84 Y100 Y102 M103 P104 G106 R111 L156
Annotation score1
Binding affinityMOAD: ic50=3.4nM
BindingDB: IC50=920nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D149 K151 A153 N154 D167 T187
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
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Biological Process
External links
PDB RCSB:6lxy, PDBe:6lxy, PDBj:6lxy
PDBsum6lxy
PubMed32676146
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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