Structure of PDB 5t1s Chain A Binding Site BS01

Receptor Information
>5t1s Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFHSFSFYELKNVTNNFDERPIKMGEGGFGVVYKGYVNNTTVAVKKLTT
EELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDR
LSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAF
TAKISDFGLARASEQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVV
LLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSV
EAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
Ligand information
Ligand ID76Q
InChIInChI=1S/C27H29N3O/c1-18-10-19(2)12-21(11-18)26-17-30-27-8-7-20(22-13-23(31)16-29-15-22)14-25(27)24(26)6-4-5-9-28-3/h7-8,10-17,28,31H,4-6,9H2,1-3H3
InChIKeyXXIAQHKXGSSEJL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1)c2cnc3ccc(cc3c2CCCCNC)c4cc(cnc4)O)C
CACTVS 3.385CNCCCCc1c(cnc2ccc(cc12)c3cncc(O)c3)c4cc(C)cc(C)c4
FormulaC27 H29 N3 O
Name5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol
ChEMBLCHEMBL4094657
DrugBank
ZINC
PDB chain5t1s 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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PDB5t1s Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M192 A211 K213 V246 Y262 Y264 M265 P266 N267 G268 D272 L318 S328 D329
Binding residue
(residue number reindexed from 1)		M25 A44 K46 V73 Y89 Y91 M92 P93 N94 G95 D99 L145 S155 D156
Annotation score1
Binding affinityMOAD: ic50=84nM
PDBbind-CN: -logKd/Ki=7.08,IC50=84nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D138 K140 A142 N143 D156 T175
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:5t1s, PDBe:5t1s, PDBj:5t1s
PDBsum5t1s
PubMed28501511
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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