Structure of PDB 4ztm Chain B Binding Site BS01

Receptor Information
>4ztm Chain B (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTV
AVKKLLKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSL
LDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLD
EAFTAKISDFGLARQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVV
LLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSV
EAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID4S2
InChIInChI=1S/C20H23N5O4S/c26-8-9-7-12(16(28)15(9)27)22-17-14(18(29)25-20(24-17)21-10-5-6-10)19-23-11-3-1-2-4-13(11)30-19/h1-4,9-10,12,15-16,26-28H,5-8H2,(H3,21,22,24,25,29)/t9-,12-,15-,16+/m1/s1
InChIKeyFXWUDZUPMZEZQL-NRXFTUCASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)NC4CC4)N[C@@H]5C[C@@H]([C@H]([C@H]5O)O)CO
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)NC4CC4)NC5CC(C(C5O)O)CO
CACTVS 3.385OC[CH]1C[CH](NC2=C(C(=O)NC(=N2)NC3CC3)c4sc5ccccc5n4)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1C[C@@H](NC2=C(C(=O)NC(=N2)NC3CC3)c4sc5ccccc5n4)[C@H](O)[C@@H]1O
ACDLabs 12.01C=2(N=C(NC1CC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5C(C(O)C(CO)C5)O
FormulaC20 H23 N5 O4 S
Name5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one
ChEMBLCHEMBL3622183
DrugBank
ZINCZINC000263620447
PDB chain4ztm Chain B 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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PDB4ztm Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		M192 K213 V246 Y262 Y264 M265 P266 G268 D272 A315 L318 S328
Binding residue
(residue number reindexed from 1)		M32 K53 V76 Y92 Y94 M95 P96 G98 D102 A145 L148 S158
Annotation score1
Binding affinityBindingDB: IC50=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D141 K143 A145 N146 D159 T175
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:4ztm, PDBe:4ztm, PDBj:4ztm
PDBsum4ztm
PubMed26288698
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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