Structure of PDB 4fi6 Chain A Binding Site BS01

Receptor Information

>4fi6 Chain A (length=115) Species: 9606 (Homo sapiens)

PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTT
EEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAAL
LSPYSYSTTAVVTNP

Ligand information

• Ligand ID: 0U7
• InChI: InChI=1S/C14H7Cl2FN2O3S/c15-10-4-9(5-11(16)7-10)14-19-18-13(22-14)8-2-1-3-12(6-8)23(17,20)21/h1-7H
• InChIKey: XFQASTJKVRWJHI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: F[S](=O)(=O)c1cccc(c1)c2oc(nn2)c3cc(Cl)cc(Cl)c3
  OpenEye OEToolkits 1.7.6: c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(cc(c3)Cl)Cl
  ACDLabs 12.01: FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)cc(Cl)c2)c3
• Formula: C14 H7 Cl2 F N2 O3 S
• Name: 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
• ZINC: ZINC000098207871
• PDB chain: 4fi6 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fi6 Aromatic Sulfonyl Fluorides Covalently Kinetically Stabilize Transthyretin to Prevent Amyloidogenesis while Affording a Fluorescent Conjugate.
• Resolution: 1.46 Å
• Binding residue (original residue number in PDB): K15 E54 S117 T118
• Binding residue (residue number reindexed from 1): K5 E44 S107 T108
• 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:4fi6, PDBe:4fi6, PDBj:4fi6
• PDBsum: 4fi6
• PubMed: 23350654
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)