Structure of PDB 3p3u Chain B Binding Site BS01

Receptor Information
>3p3u Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand ID3M4
InChIInChI=1S/C15H13N3O2/c1-2-19-13-6-4-3-5-12(13)15-17-14(18-20-15)11-7-9-16-10-8-11/h3-10H,2H2,1H3
InChIKeyKGGKTXHZJKALQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCOc1ccccc1c2onc(n2)c3ccncc3
OpenEye OEToolkits 1.7.0CCOc1ccccc1c2nc(no2)c3ccncc3
ACDLabs 12.01n3ccc(c1nc(on1)c2ccccc2OCC)cc3
FormulaC15 H13 N3 O2
Name4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
ChEMBLCHEMBL1581319
DrugBank
ZINCZINC000000466974
PDB chain3p3u 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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PDB3p3u Potent kinetic stabilizers that prevent transthyretin-mediated cardiomyocyte proteotoxicity.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		A108 L110 S117
Binding residue
(residue number reindexed from 1)		A99 L101 S108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.48,IC50=0.3291uM
BindingDB: IC50=329nM
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:3p3u, PDBe:3p3u, PDBj:3p3u
PDBsum3p3u
PubMed21865539
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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