Structure of PDB 6f3g Chain A Binding Site BS01

Receptor Information
>6f3g Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVNKMGEGVVYKGYVNNTTVAVKKLATT
EELKQQFDQEIKVMAKCQHENLVELLGFSSDDLCLVYVYMPNGSLLDRLS
CLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTA
KISDFGLARATVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEII
TGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYS
VASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDCJN
InChIInChI=1S/C17H27N5/c1-12(2)22-10-9-15-16(22)17(19-11-18-15)20-13-5-7-14(8-6-13)21(3)4/h9-14H,5-8H2,1-4H3,(H,18,19,20)/t13-,14-
InChIKeyODGACFGAGYOOJS-HDJSIYSDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1ccc2ncnc(N[C@@H]3CC[C@H](CC3)N(C)C)c12
OpenEye OEToolkits 2.0.6CC(C)n1ccc2c1c(ncn2)NC3CCC(CC3)N(C)C
CACTVS 3.385CC(C)n1ccc2ncnc(N[CH]3CC[CH](CC3)N(C)C)c12
FormulaC17 H27 N5
Name~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
ChEMBLCHEMBL4276955
DrugBank
ZINC
PDB chain6f3g Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f3g Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		M192 A211 Y262 Y264 M265 D272 L318
Binding residue
(residue number reindexed from 1)		M27 A43 Y87 Y89 M90 D97 L143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.16,IC50=0.069uM
BindingDB: IC50=69nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D136 K138 A140 N141 D154 T170
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:6f3g, PDBe:6f3g, PDBj:6f3g
PDBsum6f3g
PubMed29398441
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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