Structure of PDB 4yp8 Chain C Binding Site BS01

Receptor Information
>4yp8 Chain C (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLAAITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMP
NGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSAN
ILLDEAFTAKISDFGLARASETVMTSRIVGTTAYMAPEALRGEITPKSDI
YSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMND
ADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS
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 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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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 E194 V200 A211 Y262 Y264 M265 P266 G268 S269 R273 L318
Binding residue
(residue number reindexed from 1)		M29 E31 V37 A48 Y96 Y98 M99 P100 G102 S103 R107 L152
Annotation score1
Binding affinityBindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D145 K147 A149 N150 D163 T181
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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