Structure of PDB 7qc5 Chain A Binding Site BS01

Receptor Information

>7qc5 Chain A (length=116) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP

Ligand information

• Ligand ID: AQI
• InChI: InChI=1S/C13H8FNO6/c14-8-1-6(2-9(16)5-8)12(18)7-3-10(15(20)21)13(19)11(17)4-7/h1-5,16-17,19H
• InChIKey: UHVIBVZISWKHAF-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
  OpenEye OEToolkits 2.0.7: c1c(cc(cc1O)F)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
• Formula: C13 H8 F N O6
• Name: (3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone;
  (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone
• ChEMBL: CHEMBL5203058
• PDB chain: 7qc5 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qc5 Development of a Highly Potent Transthyretin Amyloidogenesis Inhibitor: Design, Synthesis, and Evaluation.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): K15 L17 A108 A109 L110 S117
• Binding residue (residue number reindexed from 1): K6 L8 A99 A100 L101 S108
• 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:7qc5, PDBe:7qc5, PDBj:7qc5
• PDBsum: 7qc5
• PubMed: 36306808
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)