Structure of PDB 3fc8 Chain A Binding Site BS01

Receptor Information

>3fc8 Chain A (length=115) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN

Ligand information

• Ligand ID: IFA
• InChI: InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)
• InChIKey: ZMRRBWRMQPQQAN-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F
  CACTVS 3.341: COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
  ACDLabs 10.04: Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)OC)c2O
• Formula: C17 H14 F2 I N O4
• Name: METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE
• DrugBank: DB07962
• ZINC: ZINC000053683312
• PDB chain: 3fc8 Chain A Residue 3000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3fc8 Iodine atoms: a new molecular feature for the design of potent transthyretin fibrillogenesis inhibitors.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): K15 S52 A108 L110
• Binding residue (residue number reindexed from 1): K6 S43 A99 L101
• Annotation score: 1
• Binding affinity: MOAD: ic50=4.1uM
  PDBbind-CN: -logKd/Ki=5.39,IC50=4.1uM

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:3fc8, PDBe:3fc8, PDBj:3fc8
• PDBsum: 3fc8
• PubMed: 19125186
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)