Structure of PDB 4y73 Chain B Binding Site BS01

Receptor Information
>4y73 Chain B (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTV
AVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCL
VYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHR
DIKSANILLDEAFTAKISDFGLARTVMTSRIVGTTAYMAPEALRGEITPK
SDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKK
MNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand IDXPY
InChIInChI=1S/C18H21F3N8O/c1-28-9-13(15(27-28)18(19,20)21)25-17(30)10-8-23-29-7-6-14(26-16(10)29)24-12-5-3-2-4-11(12)22/h6-9,11-12H,2-5,22H2,1H3,(H,24,26)(H,25,30)/t11-,12+/m0/s1
InChIKeyLAXFSYWLDNVHAQ-NWDGAFQWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3)N[C@@H]4CCCC[C@@H]4N
CACTVS 3.385Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F
OpenEye OEToolkits 1.9.2Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3)NC4CCCCC4N
ACDLabs 12.01FC(F)(F)c1nn(cc1NC(=O)c2c3nc(ccn3nc2)NC4CCCCC4N)C
CACTVS 3.385Cn1cc(NC(=O)c2cnn3ccc(N[CH]4CCCC[CH]4N)nc23)c(n1)C(F)(F)F
FormulaC18 H21 F3 N8 O
Name5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL3590478
DrugBank
ZINCZINC000263620686
PDB chain4y73 Chain B Residue 1000 [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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PDB4y73 Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		M192 E194 V200 A211 Y262 M265 G268 A315 L318 D329
Binding residue
(residue number reindexed from 1)		M32 E34 V40 A51 Y102 M105 G108 A155 L158 D169
Annotation score1
Binding affinityMOAD: ic50=0.3nM
BindingDB: IC50=0.300000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D151 K153 A155 N156 D169 T184
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:4y73, PDBe:4y73, PDBj:4y73
PDBsum4y73
PubMed26101574
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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