Structure of PDB 4fi8 Chain A Binding Site BS01

Receptor Information

>4fi8 Chain A (length=116) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP

Ligand information

• Ligand ID: 0UC
• InChI: InChI=1S/C14H6BrCl2FN2O4S/c15-9-2-1-7(25(18,22)23)5-8(9)14-20-19-13(24-14)6-3-10(16)12(21)11(17)4-6/h1-5,21H
• InChIKey: KMBWJLSUKYOSGS-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br
  CACTVS 3.370: Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O
  ACDLabs 12.01: FS(=O)(=O)c3ccc(Br)c(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
• Formula: C14 H6 Br Cl2 F N2 O4 S
• Name: 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
• ZINC: ZINC000098207873
• PDB chain: 4fi8 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fi8 Aromatic Sulfonyl Fluorides Covalently Kinetically Stabilize Transthyretin to Prevent Amyloidogenesis while Affording a Fluorescent Conjugate.
• Resolution: 1.22 Å
• Binding residue (original residue number in PDB): K15 L17 E54 L110 S117 T118
• Binding residue (residue number reindexed from 1): K6 L8 E45 L101 S108 T109
• 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:4fi8, PDBe:4fi8, PDBj:4fi8
• PDBsum: 4fi8
• PubMed: 23350654
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)