Structure of PDB 4ztl Chain B Binding Site BS01

Receptor Information
>4ztl Chain B (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPISVGGNKMGEGFGVVYKGYVNNTTVAVKKL
AEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTP
PLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFG
LARQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAV
DEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCL
HEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID4S1
InChIInChI=1S/C20H25N5O3S/c1-2-7-21-20-22-9-12(19-24-13-5-3-4-6-15(13)29-19)18(25-20)23-14-8-11(10-26)16(27)17(14)28/h3-6,9,11,14,16-17,26-28H,2,7-8,10H2,1H3,(H2,21,22,23,25)/t11-,14-,16-,17+/m1/s1
InChIKeyHIFONLZQROGEJE-PREXVCJDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCNc1ncc(c(n1)N[C@@H]2C[C@@H]([C@H]([C@H]2O)O)CO)c3nc4ccccc4s3
OpenEye OEToolkits 1.9.2CCCNc1ncc(c(n1)NC2CC(C(C2O)O)CO)c3nc4ccccc4s3
CACTVS 3.385CCCNc1ncc(c(N[CH]2C[CH](CO)[CH](O)[CH]2O)n1)c3sc4ccccc4n3
CACTVS 3.385CCCNc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3sc4ccccc4n3
ACDLabs 12.01c1(nc(NCCC)ncc1c2sc3c(n2)cccc3)NC4C(O)C(O)C(C4)CO
FormulaC20 H25 N5 O3 S
Name(1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol
ChEMBLCHEMBL3403447
DrugBank
ZINCZINC000263620513
PDB chain4ztl Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ztl Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		M192 Y262 Y264 M265 G268 A315 L318 S328 D329
Binding residue
(residue number reindexed from 1)		M28 Y81 Y83 M84 G87 A134 L137 S147 D148
Annotation score1
Binding affinityMOAD: ic50=1.2uM
BindingDB: IC50=1193000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D130 K132 A134 N135 D148 T164
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:4ztl, PDBe:4ztl, PDBj:4ztl
PDBsum4ztl
PubMed26288698
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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