Structure of PDB 3eso Chain A Binding Site BS01

Receptor Information
>3eso 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 IDDZ2
InChIInChI=1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)
InChIKeyIFLWCZRMFPKYBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1cc(cc(Br)c1O)NC(=O)c2cc(Cl)ccc2Cl
CACTVS 3.341Oc1c(Br)cc(NC(=O)c2cc(Cl)ccc2Cl)cc1Br
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)C(=O)Nc2cc(c(c(c2)Br)O)Br)Cl
FormulaC13 H7 Br2 Cl2 N O2
Name2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide
ChEMBLCHEMBL489285
DrugBankDB07694
ZINCZINC000032116602
PDB chain3eso 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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PDB3eso Toward optimization of the second aryl substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		K15 L17 S117 T118
Binding residue
(residue number reindexed from 1)		K5 L7 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:3eso, PDBe:3eso, PDBj:3eso
PDBsum3eso
PubMed19191553
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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