Structure of PDB 4yp8 Chain A Binding Site BS01

Receptor Information
>4yp8 Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNG
SLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANIL
LDEAFTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDIYS
FGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDAD
STSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID4GF
InChIInChI=1S/C27H30FN7O/c1-17(2)33-12-8-19(9-13-33)23-15-25(31-27(36)21-16-30-34-11-3-10-29-26(21)34)35(32-23)24-7-6-20(14-22(24)28)18-4-5-18/h3,6-7,10-11,14-19H,4-5,8-9,12-13H2,1-2H3,(H,31,36)
InChIKeyAUKFLCXWCUBZOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)N1CCC(CC1)c2cc(NC(=O)c3cnn4cccnc34)n(n2)c5ccc(cc5F)C6CC6
OpenEye OEToolkits 1.9.2CC(C)N1CCC(CC1)c2cc(n(n2)c3ccc(cc3F)C4CC4)NC(=O)c5cnn6c5nccc6
ACDLabs 12.01N(c1n(nc(c1)C2CCN(C(C)C)CC2)c3c(F)cc(cc3)C4CC4)C(=O)c5cnn6c5nccc6
FormulaC27 H30 F N7 O
NameN-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL3586508
DrugBank
ZINCZINC000145866347
PDB chain4yp8 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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PDB4yp8 Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.
Resolution2.641 Å
Binding residue
(original residue number in PDB)		M192 G193 E194 V200 A211 Y262 Y264 M265 P266 G268 S269 L318
Binding residue
(residue number reindexed from 1)		M29 G30 E31 V37 A48 Y94 Y96 M97 P98 G100 S101 L150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,IC50=13nM
BindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D143 K145 A147 N148 D161 T179
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:4yp8, PDBe:4yp8, PDBj:4yp8
PDBsum4yp8
PubMed26101573
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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