Structure of PDB 6f3i Chain A Binding Site BS01

Receptor Information
>6f3i Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSFSFYELKNVTNNFDERGNKMGEVVYKGYVTTVAVKKLLKQQFDQEIK
VMAKCQHENLVELLGFSCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKI
AQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARAVMTSRI
VGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLD
IKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIK
KVQQLLQEMT
Ligand information
Ligand IDCKN
InChIInChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17-,18-/m1/s1
InChIKeyRGHNWSCEPVZMFH-KBAYOESNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](CC(N)=O)c1ccn2ncnc(N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(C)=O)c12
OpenEye OEToolkits 2.0.6C[C@H](CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C
OpenEye OEToolkits 2.0.6CC(CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C
CACTVS 3.385C[CH](CC(N)=O)c1ccn2ncnc(N[CH]3CC[CH](CC3)N4CCN(CC4)C(C)=O)c12
FormulaC22 H33 N7 O2
Name(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
ChEMBLCHEMBL4293607
DrugBank
ZINC
PDB chain6f3i 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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PDB6f3i Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		M192 A211 Y262 Y264 M265 D272 L277 L318 S328 D329
Binding residue
(residue number reindexed from 1)		M23 A36 Y71 Y73 M74 D81 L86 L127 S137 D138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.68,IC50=0.021uM
BindingDB: IC50=21nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D120 K122 A124 N125 D138 T153
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:6f3i, PDBe:6f3i, PDBj:6f3i
PDBsum6f3i
PubMed29398441
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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