Structure of PDB 1thc Chain A Binding Site BS01

Receptor Information

>1thc Chain A (length=118) Species: 9606 (Homo sapiens)

KCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGL
TTEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIA
ALLSPYSYSTTAVVTNPK

Ligand information

• Ligand ID: FL9
• InChI: InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-
• InChIKey: BRPKBUNFOZFULQ-SGAXSIHGSA-N
• SMILES:
  CACTVS 3.341: Oc1cc(O)c2C(=O)C(Oc2c1)=Cc3cc(Br)c(O)c(Br)c3O
  ACDLabs 10.04: Brc1cc(c(O)c(Br)c1O)\C=C3/Oc2cc(O)cc(O)c2C3=O
  OpenEye OEToolkits 1.5.0: c1c(cc2c(c1O)C(=O)C(=Cc3cc(c(c(c3O)Br)O)Br)O2)O
  CACTVS 3.341: Oc1cc(O)c2C(=O)\C(Oc2c1)=C\c3cc(Br)c(O)c(Br)c3O
• Formula: C15 H8 Br2 O6
• Name: 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE
• DrugBank: DB07775
• PDB chain: 1thc Chain A Residue 130

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1thc Crystal structure determination at 2.3-A resolution of human transthyretin-3',5'-dibromo-2',4,4',6-tetrahydroxyaurone complex.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): K15 L17 A108 L110 S117 T118 T119
• Binding residue (residue number reindexed from 1): K7 L9 A100 L102 S109 T110 T111
• Annotation score: 1

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

External links

• PDB: RCSB:1thc, PDBe:1thc, PDBj:1thc
• PDBsum: 1thc
• PubMed: 1631168
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)