Structure of PDB 4pme Chain A Binding Site BS01

Receptor Information
>4pme 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]
KCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGL
TTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIA
ALLSPYSYSTTAVVTNP
Ligand information
Ligand IDCUR
InChIInChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4-,16-13-
InChIKeyZIUSSTSXXLLKKK-JXTJPBKQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c(c2)OC)O)/O
CACTVS 3.385COc1cc(/C=C/C(O)=C/C(=O)\C=C/c2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 1.9.2COc1cc(ccc1O)C=CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O
CACTVS 3.385COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
ACDLabs 12.01O=C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2cc(OC)c(O)cc2
FormulaC21 H20 O6
Name(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;
Curcumin, enol form
ChEMBL
DrugBank
ZINCZINC000104896565
PDB chain4pme 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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PDB4pme Transthyretin complexes with curcumin and bromo-estradiol: evaluation of solubilizing multicomponent mixtures.
Resolution1.264 Å
Binding residue
(original residue number in PDB)		K15 L17 P24 S52 S117 T118 T119
Binding residue
(residue number reindexed from 1)		K7 L9 P16 S44 S109 T110 T111
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:4pme, PDBe:4pme, PDBj:4pme
PDBsum4pme
PubMed25224922
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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