Structure of PDB 3tct Chain A Binding Site BS01

Receptor Information
>3tct Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTNP
Ligand information
Ligand ID3MI
InChIInChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
InChIKeyTXEIIPDJKFWEEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1C(=O)O)oc(n2)c3cc(cc(c3)Cl)Cl
CACTVS 3.370OC(=O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3
ACDLabs 12.01O=C(O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3
FormulaC14 H7 Cl2 N O3
Name2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid;
Tafamidis
ChEMBLCHEMBL2103837
DrugBankDB11644
ZINCZINC000043206271
PDB chain3tct Chain A Residue 128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tct Tafamidis, a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		L110 S117 T118
Binding residue
(residue number reindexed from 1)		L100 S107 T108
Annotation score1
Binding affinityMOAD: Kd=3nM
PDBbind-CN: -logKd/Ki=8.52,Kd=3nM
BindingDB: IC50=3100nM,Kd=274nM
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:3tct, PDBe:3tct, PDBj:3tct
PDBsum3tct
PubMed22645360
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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