Structure of PDB 5uis Chain A Binding Site BS01

Receptor Information
>5uis Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPISVGGNKMGEGGVVYKGYVNNTTVAVKKLK
QQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCL
DGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKI
SDFGLARAMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLP
AVDEHREPQLLLDIKEEIEDTIEDYIDKKMNDADSTSVEAMYSVASQCLH
EKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand ID8C1
InChIInChI=1S/C18H23N3O3/c1-11(2)23-17-9-13-15(8-14(17)18(19)22)21-7-5-16(13)24-12-4-3-6-20-10-12/h5,7-9,11-12,20H,3-4,6,10H2,1-2H3,(H2,19,22)/t12-/m1/s1
InChIKeyWFDCRJQKOODGGI-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cc2c(O[CH]3CCCNC3)ccnc2cc1C(N)=O
CACTVS 3.385CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(N)=O
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(ccnc2cc1C(=O)N)O[C@@H]3CCCNC3
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(ccnc2cc1C(=O)N)OC3CCCNC3
ACDLabs 12.01c21cc(OC(C)C)c(cc1nccc2OC3CCCNC3)C(N)=O
FormulaC18 H23 N3 O3
Name4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide
ChEMBLCHEMBL4061493
DrugBank
ZINC
PDB chain5uis Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uis Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E194 V200 A211 Y262 Y264 M265 A315 N316 L318
Binding residue
(residue number reindexed from 1)		E30 V34 A45 Y85 Y87 M88 A138 N139 L141
Annotation score1
Binding affinityMOAD: ic50=146nM
PDBbind-CN: -logKd/Ki=6.84,IC50=146nM
BindingDB: IC50=146nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D134 K136 A138 N139 D152 T166
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:5uis, PDBe:5uis, PDBj:5uis
PDBsum5uis
PubMed28498658
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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