Structure of PDB 7acu Chain B Binding Site BS01

Receptor Information

>7acu Chain B (length=115) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN

Ligand information

• Ligand ID: R75
• InChI: InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
• InChIKey: WHQCHUCQKNIQEC-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br
  CACTVS 3.385: CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
• Formula: C17 H12 Br2 O3
• Name: [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone;
  Benzbromarone
• ChEMBL: CHEMBL388590
• DrugBank: DB12319
• ZINC: ZINC000000608205
• PDB chain: 7acu Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7acu Repurposing Benzbromarone for Familial Amyloid Polyneuropathy: A New Transthyretin Tetramer Stabilizer.
• Resolution: 1.541 Å
• Binding residue (original residue number in PDB): K15 A108 A109 L110
• Binding residue (residue number reindexed from 1): K6 A99 A100 L101
• Annotation score: 1
• Binding affinity: MOAD: ic50=4.3uM

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:7acu, PDBe:7acu, PDBj:7acu
• PDBsum: 7acu
• PubMed: 32998442
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)