Structure of PDB 4der Chain A Binding Site BS01

Receptor Information
>4der Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
Ligand information
Ligand IDAGI
InChIInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
InChIKeyKZNIFHPLKGYRTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O
ACDLabs 10.04O=C1c3c(OC(=C1)c2ccc(O)cc2)cc(O)cc3O
FormulaC15 H10 O5
Name5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;
Apigenin
ChEMBLCHEMBL28
DrugBankDB07352
ZINCZINC000003871576
PDB chain4der Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4der Flavonoid interactions with human transthyretin: Combined structural and thermodynamic analysis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K15 A108 L110
Binding residue
(residue number reindexed from 1)		K6 A99 L101
Annotation score1
Binding affinityMOAD: Kd=0.49uM
PDBbind-CN: -logKd/Ki=6.31,Kd=0.49uM
BindingDB: IC50=653nM,Kd=250nM
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:4der, PDBe:4der, PDBj:4der
PDBsum4der
PubMed22842046
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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