Structure of PDB 4xs2 Chain A Binding Site BS01

Receptor Information
>4xs2 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVNKMGEGGFGVVYKGYVNNTTVAVKK
LATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGS
LLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILL
DEAFTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDIYSF
GVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADS
TSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID42P
InChIInChI=1S/C21H26ClN5O4S/c1-31-8-4-7-23-21-26-18(22)15(20-25-12-5-2-3-6-14(12)32-20)19(27-21)24-13-9-11(10-28)16(29)17(13)30/h2-3,5-6,11,13,16-17,28-30H,4,7-10H2,1H3,(H2,23,24,26,27)/t11-,13-,16-,17+/m1/s1
InChIKeyJCZKEQVPLPZLFI-ZPUIDXCVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc4nc(nc(NC1CC(CO)C(O)C1O)c4c2nc3ccccc3s2)NCCCOC
CACTVS 3.385COCCCNc1nc(Cl)c(c(N[CH]2C[CH](CO)[CH](O)[CH]2O)n1)c3sc4ccccc4n3
CACTVS 3.385COCCCNc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3sc4ccccc4n3
OpenEye OEToolkits 1.9.2COCCCNc1nc(c(c(n1)Cl)c2nc3ccccc3s2)NC4CC(C(C4O)O)CO
OpenEye OEToolkits 1.9.2COCCCNc1nc(c(c(n1)Cl)c2nc3ccccc3s2)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO
FormulaC21 H26 Cl N5 O4 S
Name(1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000150124004
PDB chain4xs2 Chain A 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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PDB4xs2 Discovery and hit-to-lead optimization of 2,6-diaminopyrimidine inhibitors of interleukin-1 receptor-associated kinase 4.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		V200 A211 K213 Y262 Y264 M265 G268 S269 A315 L318 D329
Binding residue
(residue number reindexed from 1)		V36 A47 K49 Y93 Y95 M96 G99 S100 A146 L149 D160
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.82,IC50=1.52uM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D142 K144 A146 N147 D160 T178
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
View graph for
Biological Process
External links
PDB RCSB:4xs2, PDBe:4xs2, PDBj:4xs2
PDBsum4xs2
PubMed25870132
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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