Structure of PDB 5k76 Chain A Binding Site BS01

Receptor Information
>5k76 Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERPISGNKMGEVVYKGYVNNTTVAVKKLTEELK
QQFDQEIKVMAKCQHENLVELLGFSSDLCLVYVYMPNGSLLDRLSCLDGT
PPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDF
GLARATVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPA
VDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQC
LHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand ID6R1
InChIInChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17-
InChIKeyDJVYXMINSBMUHH-QAQDUYKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CC(CCO1)c2c[nH]c3ncnc(N[C@@H]4CC[C@H](CC4)N5CCOCC5)c23
CACTVS 3.385C1CC(CCO1)c2c[nH]c3ncnc(N[CH]4CC[CH](CC4)N5CCOCC5)c23
OpenEye OEToolkits 2.0.5c1c(c2c([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5
FormulaC21 H31 N5 O2
Name~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL4064608
DrugBank
ZINC
PDB chain5k76 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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PDB5k76 Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		M192 V200 A211 K213 Y262 V263 Y264 M265 D272 L318
Binding residue
(residue number reindexed from 1)		M26 V30 A41 K43 Y82 V83 Y84 M85 D92 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=0.005uM
BindingDB: IC50=5.0nM,Kd=0.700000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D131 K133 A135 N136 D149 T165
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:5k76, PDBe:5k76, PDBj:5k76
PDBsum5k76
PubMed29172502
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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