Structure of PDB 6uya Chain B Binding Site BS01

Receptor Information
>6uya Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKK
LAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVY
MPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKS
ANILLDEAFTAKISDFGLARASQTVMTSRIVGTTAYMAPEALRGEITPKS
DIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKM
NDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDQL7
InChIInChI=1S/C24H27FN6O4/c1-24(2,34)20(25)14-30-13-15-10-18(19(11-16(15)23(30)33)29-6-8-35-9-7-29)28-22(32)17-12-27-31-5-3-4-26-21(17)31/h3-5,10-12,20,34H,6-9,13-14H2,1-2H3,(H,28,32)/t20-/m1/s1
InChIKeyAUYCSWFYKYVCLD-HXUWFJFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(F)(C(C)(C)O)CN1Cc2c(C1=O)cc(c(c2)NC(=O)c3cnn4c3nccc4)N5CCOCC5
OpenEye OEToolkits 2.0.7CC(C)([C@@H](CN1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4cnn5c4nccc5)F)O
CACTVS 3.385CC(C)(O)[CH](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5
OpenEye OEToolkits 2.0.7CC(C)(C(CN1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4cnn5c4nccc5)F)O
CACTVS 3.385CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5
FormulaC24 H27 F N6 O4
NameN-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL4475494
DrugBank
ZINC
PDB chain6uya Chain B Residue 502 [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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PDB6uya Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		I185 M192 V200 A211 Y262 Y264 M265 G268 R273 T280 L318
Binding residue
(residue number reindexed from 1)		I21 M28 V36 A47 Y98 Y100 M101 G104 R109 T116 L154
Annotation score1
Binding affinityBindingDB: Ki=1.50nM,IC50=0.190000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D147 K149 A151 N152 D165 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6uya, PDBe:6uya, PDBj:6uya
PDBsum6uya
PubMed32184965
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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