Structure of PDB 5en3 Chain A Binding Site BS01

Receptor Information
>5en3 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 ID7LU
InChIInChI=1S/C15H9ClO5/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,17-19H
InChIKeyOYAMKEPRYMXRQW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(Cl)cc3O2
OpenEye OEToolkits 2.0.4c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)Cl)O)O)O
FormulaC15 H9 Cl O5
Name2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one
ChEMBL
DrugBank
ZINCZINC000584905423
PDB chain5en3 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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PDB5en3 Modifications of the 7-Hydroxyl Group of the Transthyretin Ligand Luteolin Provide Mechanistic Insights into Its Binding Properties and High Plasma Specificity.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		S117 T118 T119
Binding residue
(residue number reindexed from 1)		S108 T109 T110
Annotation score1
Binding affinityMOAD: Kd=620nM
PDBbind-CN: -logKd/Ki=6.21,Kd=620nM
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:5en3, PDBe:5en3, PDBj:5en3
PDBsum5en3
PubMed27050398
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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