Structure of PDB 5t1t Chain A Binding Site BS01

Receptor Information
>5t1t Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLATTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPN
GSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANI
LLDEAFTAKISDFGLARATVMTSRIVGTTAYMAPEALRGEITPKSDIYSF
GVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADS
TSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID76P
InChIInChI=1S/C16H20N4O3/c1-19(2)11-3-6-13(7-4-11)23-16-14-9-12(20(21)22)5-8-15(14)17-10-18-16/h5,8-11,13H,3-4,6-7H2,1-2H3/t11-,13-
InChIKeyUCYLWJABRYZSHN-AULYBMBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)C1CCC(CC1)Oc2c3cc(ccc3ncn2)[N+](=O)[O-]
CACTVS 3.385CN(C)[CH]1CC[CH](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O
CACTVS 3.385CN(C)[C@H]1CC[C@@H](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O
FormulaC16 H20 N4 O3
Name~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine
ChEMBLCHEMBL4079234
DrugBank
ZINC
PDB chain5t1t Chain A Residue 9901 [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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PDB5t1t Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		M192 A211 K213 Y262 M265 D272 L318
Binding residue
(residue number reindexed from 1)		M30 A49 K51 Y95 M98 D105 L151
Annotation score1
Binding affinityMOAD: ic50=58nM
PDBbind-CN: -logKd/Ki=7.24,IC50=58nM
BindingDB: IC50=58nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D144 K146 A148 N149 D162 T178
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:5t1t, PDBe:5t1t, PDBj:5t1t
PDBsum5t1t
PubMed28501511
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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