Structure of PDB 3esp Chain B Binding Site BS01

Receptor Information
>3esp 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 IDDZ3
InChIInChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)
InChIKeyHHFKUQZPNITQLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br
CACTVS 3.341Cc1cc(cc(C)c1O)C(=O)Nc2cc(Br)c(O)c(Br)c2
ACDLabs 10.04Brc1cc(cc(Br)c1O)NC(=O)c2cc(c(O)c(c2)C)C
FormulaC15 H13 Br2 N O3
NameN-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide
ChEMBLCHEMBL453137
DrugBankDB07695
ZINCZINC000040845789
PDB chain3esp Chain B Residue 128 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3esp 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 L110 S117 T118
Binding residue
(residue number reindexed from 1)		K5 L7 L100 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3esp, PDBe:3esp, PDBj:3esp
PDBsum3esp
PubMed19191553
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

[Back to BioLiP]