Structure of PDB 6f3e Chain A Binding Site BS01

Receptor Information
>6f3e Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLLKQQFDQEIKVMAKCQHENLVELLGFSLCLVYVYMPNGSLLDRLSCLD
GTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKIS
DFGLATVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPA
VDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQC
LHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDCJQ
InChIInChI=1S/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14-,15-/m1/s1
InChIKeyVZOLINZYKOLXAC-RBSFLKMASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c3c(sc2n1)CC[C@@H]3CC(=O)N)OC4CCC(CC4)N5CCOCC5
CACTVS 3.385NC(=O)C[CH]1CCc2sc3ncnc(O[CH]4CC[CH](CC4)N5CCOCC5)c3c12
OpenEye OEToolkits 2.0.6c1nc(c2c3c(sc2n1)CCC3CC(=O)N)OC4CCC(CC4)N5CCOCC5
CACTVS 3.385NC(=O)C[C@H]1CCc2sc3ncnc(O[C@@H]4CC[C@H](CC4)N5CCOCC5)c3c12
FormulaC21 H28 N4 O3 S
Name2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide
ChEMBLCHEMBL3361254
DrugBank
ZINC
PDB chain6f3e Chain A 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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PDB6f3e Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		V200 A211 K213 Y262 M265 D272 L277 L318 D329
Binding residue
(residue number reindexed from 1)		V37 A48 K50 Y84 M87 D94 L99 L140 D151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,IC50=0.070uM
BindingDB: IC50=7.5nM,Ki=7.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D133 K135 A137 N138 D151 T165
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:6f3e, PDBe:6f3e, PDBj:6f3e
PDBsum6f3e
PubMed29398441
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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