Structure of PDB 6cq0 Chain A Binding Site BS01

Receptor Information
>6cq0 Chain A (length=604) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFVQMREFEVL
KKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPE
SEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRVIGEDGQSVYKLTDFG
AGTEEYLHPDMYEDLWSIGVTFYHAATGSLPFRPFEGPRRNKEVMYKIIT
GKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEADQ
EKCWGFDQFFAETSDILHRMVIHVFSLQQMTAHKIYIHSYNTATIFHELV
YKQTKIISSNQELIYEGRRLVLEPGRLAQHFPKTTEENPIFVVSREPLNT
IGLIYEKISLPKVHPRYDLDGDASMAKAITGVVCYACRIASTLLLYQELM
RKGIRWLIELIKDDYNETVHKKTEVVITLDFCIRNIEKTVELGEISDIHT
KLLRLSSSQGTIETSLQDIDSRLSPGGSLADAWAHQEGTHPKDRNVEKLQ
VLLNCMTEIYYQFKKDKAERRLAYNEEQIHKFDKQKLYYHATKAMTHFTD
ECVKKYEAFLNKSEEWIRKMLHLRKQLLSLTNQCFDIEEEVSKYQEYTNE
LQET
Ligand information
Ligand IDF8M
InChIInChI=1S/C18H19N3O4/c1-21(2)7-3-4-10-5-6-14-11(8-10)15(22)12-9-13(18(23)24)16(19)20-17(12)25-14/h5-6,8-9H,3-4,7H2,1-2H3,(H2,19,20)(H,23,24)
InChIKeyUFHZMIKXSGTKFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCc1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O
OpenEye OEToolkits 2.0.6CN(C)CCCc1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O)O
ACDLabs 12.01CN(C)CCCc3ccc1c(C(c2c(O1)nc(c(c2)C(O)=O)N)=O)c3
FormulaC18 H19 N3 O4
Name2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid;
7-[3-(dimethylamino)propyl] Analog of Amlexanox
ChEMBLCHEMBL4287613
DrugBank
ZINC
PDB chain6cq0 Chain A Residue 801 [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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PDB6cq0 Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity.
Resolution3.19 Å
Binding residue
(original residue number in PDB)		L15 A36 F88 C89 P90 M142
Binding residue
(residue number reindexed from 1)		L16 A37 F79 C80 P81 M133
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.46,IC50=35uM
BindingDB: IC50=3760nM
Enzymatic activity
Catalytic site (original residue number in PDB) D135 K137 N140 D157 T176
Catalytic site (residue number reindexed from 1) D126 K128 N131 D148 T153
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0019903 protein phosphatase binding
GO:0042802 identical protein binding
GO:0044024 histone H2AS1 kinase activity
GO:0051219 phosphoprotein binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0002218 activation of innate immune response
GO:0002753 cytoplasmic pattern recognition receptor signaling pathway
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006954 inflammatory response
GO:0007249 canonical NF-kappaB signal transduction
GO:0009615 response to virus
GO:0010468 regulation of gene expression
GO:0010508 positive regulation of autophagy
GO:0010628 positive regulation of gene expression
GO:0010629 negative regulation of gene expression
GO:0016236 macroautophagy
GO:0016239 positive regulation of macroautophagy
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0018107 peptidyl-threonine phosphorylation
GO:0032479 regulation of type I interferon production
GO:0032481 positive regulation of type I interferon production
GO:0032727 positive regulation of interferon-alpha production
GO:0032728 positive regulation of interferon-beta production
GO:0033138 positive regulation of peptidyl-serine phosphorylation
GO:0034142 toll-like receptor 4 signaling pathway
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0044565 dendritic cell proliferation
GO:0045087 innate immune response
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0050830 defense response to Gram-positive bacterium
GO:0051607 defense response to virus
GO:0060337 type I interferon-mediated signaling pathway
GO:0060340 positive regulation of type I interferon-mediated signaling pathway
GO:0140374 antiviral innate immune response
GO:0140896 cGAS/STING signaling pathway
GO:1904262 negative regulation of TORC1 signaling
GO:1904263 positive regulation of TORC1 signaling
GO:1904417 positive regulation of xenophagy
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0043231 intracellular membrane-bounded organelle
GO:1902554 serine/threonine protein kinase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6cq0, PDBe:6cq0, PDBj:6cq0
PDBsum6cq0
PubMed30270002
UniProtQ9UHD2|TBK1_HUMAN Serine/threonine-protein kinase TBK1 (Gene Name=TBK1)

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