Structure of PDB 4eut Chain B Binding Site BS01

Receptor Information
>4eut Chain B (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNNISFLRPV
DVQMREFEVLKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLE
EPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRNIKPGNIMRVIGEDG
QSVYKLTDFGAARELEDDEQFVSLYGTEEYLHPDMYERAVLRGATVDLWS
IGVTFYHAATGSLPFRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGP
IDWSGDMPVSCSLSRGLQVLLTPVLANILEADQEKCWGFDQFFAETSDIL
HRMVIHVFSLQQMTAHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEG
RRLVLEPGRLAQHFPKTTEENPIFVVSRE
Ligand information
Ligand IDBX7
InChIInChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
InChIKeyVAVXGGRQQJZYBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4
ACDLabs 12.01O=C(NCCCNc1nc(ncc1I)Nc3cccc(NC(=O)N2CCCC2)c3)c4sccc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I
FormulaC23 H26 I N7 O2 S
NameN-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide
ChEMBLCHEMBL577784
DrugBank
ZINCZINC000003986669
PDB chain4eut Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eut Molecular basis of Tank-binding kinase 1 activation by transautophosphorylation.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L15 Q17 G18 V23 A36 K38 M86 C89 P90 C91 G92 M142
Binding residue
(residue number reindexed from 1)		L16 Q18 G19 V24 A37 K39 M87 C90 P91 C92 G93 M143
Annotation score1
Binding affinityBindingDB: IC50=8.0nM,Kd=158nM
Enzymatic activity
Catalytic site (original residue number in PDB) N135 K137 N140 D157 T176
Catalytic site (residue number reindexed from 1) N136 K138 N141 D158 T177
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4eut, PDBe:4eut, PDBj:4eut
PDBsum4eut
PubMed22619329
UniProtQ9UHD2|TBK1_HUMAN Serine/threonine-protein kinase TBK1 (Gene Name=TBK1)

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