Structure of PDB 4deu Chain A Binding Site BS01

Receptor Information
>4deu Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGL
TTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIA
ALLSPYSYSTTAVVTNP
Ligand information
Ligand IDNAR
InChIInChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
InChIKeyFTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
CACTVS 3.341Oc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O
ACDLabs 10.04O=C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
FormulaC15 H12 O5
NameNARINGENIN
ChEMBLCHEMBL9352
DrugBankDB03467
ZINCZINC000000156701
PDB chain4deu Chain A Residue 205 [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]
PDB4deu Flavonoid interactions with human transthyretin: Combined structural and thermodynamic analysis.
Resolution1.599 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 S117 T119
Binding residue
(residue number reindexed from 1)		K7 L9 A100 S109 T111
Annotation score1
Binding affinityMOAD: Kd=2.29uM
PDBbind-CN: -logKd/Ki=5.64,Kd=2.29uM
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:4deu, PDBe:4deu, PDBj:4deu
PDBsum4deu
PubMed22842046
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

[Back to BioLiP]