Structure of PDB 4abw Chain B Binding Site BS01

Receptor Information

>4abw Chain B (length=115) Species: 9606 (Homo sapiens)

CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN

Ligand information

• Ligand ID: 42M
• InChI: InChI=1S/C14H14N2O7/c1-22-14-6-9(8-17)2-4-13(14)23-12-5-3-10(15(18)19)7-11(12)16(20)21/h2-7,17H,8H2,1H3,(H,18,19)(H,20,21)/q+2
• InChIKey: RYNICYNSKYXXPK-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1cc(CO)ccc1Oc2ccc(cc2[N+](O)=O)[N+](O)=O
  OpenEye OEToolkits 1.9.2: COc1cc(ccc1Oc2ccc(cc2[N+](=O)O)[N+](=O)O)CO
  ACDLabs 12.01: O=[N+](O)c2ccc(Oc1ccc(cc1OC)CO)c([N+](=O)O)c2
• Formula: C14 H14 N2 O7
• Name: {4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl}bis[hydroxy(oxo)ammonium]
• PDB chain: 4abw Chain B Residue 1125

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4abw Crystallographic Study of Novel Transthyretin Ligands Exhibiting Negative-Cooperativity between Two Thyroxine Binding Sites.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): K15 L17 L110
• Binding residue (residue number reindexed from 1): K6 L8 L101
• 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:4abw, PDBe:4abw, PDBj:4abw
• PDBsum: 4abw
• PubMed: 22973437
• UniProt: P02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)