Structure of PDB 4jlc Chain A Binding Site BS01

Receptor Information
>4jlc Chain A (length=646) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ICQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLYAVKVFNNISFLRPV
DVQMREFEVLKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLE
EPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRVIGEDG
QSVYKLTDFGAARELEDDGTEEYLHPDMYERAVLRKDHQKKYGATVDLWS
VGVTFYHAATGSLPFRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGP
IDWSGDMPLSCSLSQGLQALLTPVLANILEADQEKCWGFDQFFAETSDVL
HRMVIHVFSLQHMTAHKIYIHSYNTAAVFHELVYKQTKIVSSNQELIYEG
RRLVLELGRLAQHFPKTTEENPIFVTSREQLNTVGLRYEKISLPKIHPRY
DLDGDASMAKAVTGVVCYACRTASTLLLYQELMRKGVRWLVELVKDDYNE
TVHKKTEVVITLDFCIRNIEKTVKVYEKLMKVNELGEISDIHTKLLRLSS
SQGTIESSLQDISSRLSPGGLLADTWAHQEGTHPRDRNVEKLQVLLNCIT
EIYYQFKKDKAERRLAYNEEQIHKFDKQKLYYHATKAMSHFSEECVRKYE
AFKDKSEEWMRKMLHLRKQLLSLTNQCFDIEEEVSKYQDYTNELQE
Ligand information
Ligand IDSU6
InChIInChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
InChIKeyNHFDRBXTEDBWCZ-ZROIWOOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1/C=C\2/c3ccccc3NC2=O)C)CCC(=O)O
ACDLabs 12.01O=C(O)CCc1c(c(nc1C)/C=C3/c2ccccc2NC3=O)C
CACTVS 3.370Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1CCC(O)=O
CACTVS 3.370Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1CCC(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1C=C2c3ccccc3NC2=O)C)CCC(=O)O
FormulaC18 H18 N2 O3
Name3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid;
SU6668
ChEMBLCHEMBL274654
DrugBankDB12072
ZINCZINC000003834032
PDB chain4jlc Chain A Residue 701 [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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PDB4jlc Structural Insights into the Functions of TBK1 in Innate Antimicrobial Immunity.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L15 G16 A36 M86 E87 F88 C89 P90 G92 T96 M142 T156
Binding residue
(residue number reindexed from 1)		L16 G17 A37 M87 E88 F89 C90 P91 G93 T97 M143 T157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D135 K137 N140 D157 T176
Catalytic site (residue number reindexed from 1) D136 K138 N141 D158 T170
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: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: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: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:0060340 positive regulation of type I interferon-mediated signaling pathway
GO:0140374 antiviral innate immune response
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jlc, PDBe:4jlc, PDBj:4jlc
PDBsum4jlc
PubMed23746807
UniProtQ9WUN2|TBK1_MOUSE Serine/threonine-protein kinase TBK1 (Gene Name=Tbk1)

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