Structure of PDB 4iwq Chain A Binding Site BS01

Receptor Information
>4iwq Chain A (length=626) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMGQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNNISFLRP
VDVQMREFEVLKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVL
EEPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRVIGED
GQSVYKLTDFGAARELGTEEYLHPDMYEGATVDLWSIGVTFYHAATGSLP
FRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGPIDWSGDMPVSCSLS
RGLQVLLTPVLANILEADQEKCWGFDQFFAETSDILHRMVIHVFSLQQMT
AHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEGRRLVLEPGRLAQHF
PKTTEENPIFVVSREPLNTIGLIYEKISLPKVHPRYDLDGDASMAKAITG
VVCYACRIASTLLLYQELMRKGIRWLIELIKDDYNETVHKKTEVVITLDF
CIRNIEKTVKVYELGEISDIHTKLLRLSSSQGTIETSLQDIDSRLSPGGS
LADAWAHQEGTHPKDRNVEKLQVLLNCMTEIYYQFKKDKAERRLAYNEEQ
IHKFDKQKLYYHATKAMTHFTDECVKKYEAFLNKSEEWIRKMLHLRKQLL
SLTNQCFDIEEEVSKYQEYTNELQET
Ligand information
Ligand ID1FV
InChIInChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)
InChIKeyUKBGBACORPRCGG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5
ACDLabs 12.01O=C(NCCCNc1nc(ncc1C2CC2)Nc3cc(ccc3)CN4CCOCC4)C5CCC5
FormulaC26 H36 N6 O2
NameN-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide;
MRT67307
ChEMBLCHEMBL3605057
DrugBank
ZINCZINC000095641943
PDB chain4iwq 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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PDB4iwq Crystal structure and mechanism of activation of TANK-binding kinase 1.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G18 V23 A36 E87 C89 P90 G92 M142 T156
Binding residue
(residue number reindexed from 1)		G20 V25 A38 E89 C91 P92 G94 M144 T158
Annotation score1
Binding affinityBindingDB: Kd=79nM
Enzymatic activity
Catalytic site (original residue number in PDB) D135 K137 N140 D157 T176
Catalytic site (residue number reindexed from 1) D137 K139 N142 D159 T168
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:4iwq, PDBe:4iwq, PDBj:4iwq
PDBsum4iwq
PubMed23453971
UniProtQ9UHD2|TBK1_HUMAN Serine/threonine-protein kinase TBK1 (Gene Name=TBK1)

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