Structure of PDB 4xs2 Chain C Binding Site BS01

Receptor Information
>4xs2 Chain C (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLITTEELKQQFDQEIKVMAKCQHENLVELLGFSSLCLVYVYMPNGSLLD
RLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEA
FTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVV
LLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSV
EAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS
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 C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		M192 A211 K213 Y262 M265 P266 G268 A315 L318 D329
Binding residue
(residue number reindexed from 1)		M29 A48 K50 Y90 M93 P94 G96 A143 L146 D157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D139 K141 A143 N144 D157 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

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Molecular Function
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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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