Structure of PDB 6f3d Chain A Binding Site BS01

Receptor Information
>6f3d Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLALKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLD
RLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEA
FTAKISDFGLARAVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLE
IITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAM
YSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDCJT
InChIInChI=1S/C21H32N6O/c1-27(2)16-9-7-15(8-10-16)26-21-18-17(11-23-20(18)24-12-25-21)13-3-5-14(6-4-13)19(22)28/h11-16H,3-10H2,1-2H3,(H2,22,28)(H2,23,24,25,26)/t13-,14-,15-,16-
InChIKeyAPLFXDJBXZUPOM-BIAGXBKMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)[C@@H]1CC[C@H](CC1)Nc2ncnc3[nH]cc([C@@H]4CC[C@H](CC4)C(N)=O)c23
CACTVS 3.385CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc([CH]4CC[CH](CC4)C(N)=O)c23
OpenEye OEToolkits 2.0.6CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCC(CC4)C(=O)N
FormulaC21 H32 N6 O
Name4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
ChEMBLCHEMBL4279192
DrugBank
ZINC
PDB chain6f3d Chain A Residue 502 [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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PDB6f3d Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		M192 A211 K213 Y262 V263 Y264 M265 D272 L318
Binding residue
(residue number reindexed from 1)		M29 A48 K50 Y90 V91 Y92 M93 D100 L146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,IC50=0.004uM
BindingDB: IC50=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D139 K141 A143 N144 D157 T172
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:6f3d, PDBe:6f3d, PDBj:6f3d
PDBsum6f3d
PubMed29398441
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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