Structure of PDB 3esn Chain A Binding Site BS01

Receptor Information
>3esn 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 IDDZ1
InChIInChI=1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)
InChIKeyIFECSMFQARKPSU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1cc(cc(Br)c1O)NC(=O)c2c(cccc2C)C
CACTVS 3.341Cc1cccc(C)c1C(=O)Nc2cc(Br)c(O)c(Br)c2
OpenEye OEToolkits 1.5.0Cc1cccc(c1C(=O)Nc2cc(c(c(c2)Br)O)Br)C
FormulaC15 H13 Br2 N O2
NameN-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
ChEMBLCHEMBL489657
DrugBankDB07693
ZINCZINC000040949497
PDB chain3esn 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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PDB3esn Toward optimization of the second aryl substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		K15 A108 L110 S117
Binding residue
(residue number reindexed from 1)		K5 A98 L100 S107
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:3esn, PDBe:3esn, PDBj:3esn
PDBsum3esn
PubMed19191553
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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