Structure of PDB 4ztn Chain A Binding Site BS01

Receptor Information
>4ztn Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLAITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMP
NGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSAN
ILLDEAFTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDI
YSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMND
ADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID4S3
InChIInChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
InChIKeyFWVSQXVRLKRCRX-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC(=NC(=C1c2sc3ccccc3n2)N[C@@H]4CCCNC4)N5CCOCC5
CACTVS 3.385O=C1NC(=NC(=C1c2sc3ccccc3n2)N[CH]4CCCNC4)N5CCOCC5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)N4CCOCC4)NC5CCCNC5
ACDLabs 12.01C=2(N=C(N1CCOCC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5CNCCC5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)N4CCOCC4)N[C@@H]5CCCNC5
FormulaC20 H24 N6 O2 S
Name5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one
ChEMBLCHEMBL3622518
DrugBank
ZINCZINC000263620445
PDB chain4ztn Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ztn Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 K213 Y262 Y264 M265 G268 D272 L318
Binding residue
(residue number reindexed from 1)		M30 V38 A49 K51 Y96 Y98 M99 G102 D106 L152
Annotation score1
Binding affinityMOAD: ic50=19nM
PDBbind-CN: -logKd/Ki=7.72,IC50=19nM
BindingDB: IC50=19nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D145 K147 A149 N150 D163 T181
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:4ztn, PDBe:4ztn, PDBj:4ztn
PDBsum4ztn
PubMed26288698
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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