Structure of PDB 3imw Chain B Binding Site BS01

Receptor Information
>3imw Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTN
Ligand information
Ligand IDIW6
InChIInChI=1S/C16H15Br2NO2/c1-20-14-4-3-5-15(21-2)11(14)7-6-10-8-12(17)16(19)13(18)9-10/h3-9H,19H2,1-2H3/b7-6+
InChIKeyHGWBUXCGPMRHAS-VOTSOKGWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cccc(c1/C=C/c2cc(c(c(c2)Br)N)Br)OC
ACDLabs 11.02Brc1cc(cc(Br)c1N)\C=C\c2c(OC)cccc2OC
OpenEye OEToolkits 1.7.0COc1cccc(c1C=Cc2cc(c(c(c2)Br)N)Br)OC
CACTVS 3.352COc1cccc(OC)c1\C=C\c2cc(Br)c(N)c(Br)c2
CACTVS 3.352COc1cccc(OC)c1C=Cc2cc(Br)c(N)c(Br)c2
FormulaC16 H15 Br2 N O2
Name2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline
ChEMBLCHEMBL1233695
DrugBank
ZINCZINC000058649614
PDB chain3imw Chain B Residue 128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3imw A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		S117 T118
Binding residue
(residue number reindexed from 1)		S107 T108
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3imw, PDBe:3imw, PDBj:3imw
PDBsum3imw
PubMed20043671
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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