Structure of PDB 3neo Chain B Binding Site BS01

Receptor Information

>3neo Chain B (length=114) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSRRYTIAALL
SPYSYSTTAVVTNP

Ligand information

• Ligand ID: G24
• InChI: InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)
• InChIKey: JYHIGYLGYNCMGI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: Cc1cc(OCC(O)=O)cc(C)c1Cc2ccc(O)c(Cc3ccccc3)c2
  ACDLabs 10.04: O=C(O)COc1cc(c(c(c1)C)Cc2ccc(O)c(c2)Cc3ccccc3)C
  OpenEye OEToolkits 1.5.0: Cc1cc(cc(c1Cc2ccc(c(c2)Cc3ccccc3)O)C)OCC(=O)O
• Formula: C24 H24 O4
• Name: [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETIC ACID;
  GC-24
• DrugBank: DB03788
• PDB chain: 3neo Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3neo The binding of synthetic triiodo l-thyronine analogs to human transthyretin: molecular basis of cooperative and non-cooperative ligand recognition.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S117 T118 T119
• Binding residue (residue number reindexed from 1): S106 T107 T108
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.92,Kd=1.2uM

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:3neo, PDBe:3neo, PDBj:3neo
• PDBsum: 3neo
• PubMed: 20937391
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)