Structure of PDB 8pma Chain B Binding Site BS01

Receptor Information

>8pma Chain B (length=116) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP

Ligand information

• Ligand ID: ZP2
• InChI: InChI=1S/C14H10FNO6/c1-22-12-5-8(4-11(14(12)19)16(20)21)13(18)7-2-9(15)6-10(17)3-7/h2-6,17,19H,1H3
• InChIKey: LHCGDAFIWWCKGM-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2cc(O)cc(F)c2
  OpenEye OEToolkits 2.0.7: COc1cc(cc(c1O)[N+](=O)[O-])C(=O)c2cc(cc(c2)F)O
• Formula: C14 H10 F N O6
• Name: (3-fluoranyl-5-oxidanyl-phenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone;
  Pharmacokinetically Improved TTR Binder (PITB)
• PDB chain: 8pma Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pma PITB: A high affinity transthyretin aggregation inhibitor with optimal pharmacokinetic properties.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): K15 L17 A108 A109 L110 S117 T119
• Binding residue (residue number reindexed from 1): K6 L8 A99 A100 L101 S108 T110
• 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:8pma, PDBe:8pma, PDBj:8pma
• PDBsum: 8pma
• PubMed: 37837673
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)