Structure of PDB 8ojk Chain A Binding Site BS01

Receptor Information

>8ojk Chain A (length=138) Species: 9606 (Homo sapiens)

PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: YIO
• InChI: InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3+,4+,5-,6+/m1/s1
• InChIKey: JUSMHIGDXPKSID-PHYPRBDBSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O
  OpenEye OEToolkits 1.6.1: C(C1C(C(C(C(O1)S)O)O)O)O
  CACTVS 3.352: OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@H]1O
  CACTVS 3.352: OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5 S
• Name: 1-thio-beta-D-galactopyranose;
  (2R,3R,4S,5R,6S)-2-(HYDROXYMETHYL)-6-SULFANYL-OXANE-3,4,5-TRIOL;
  1-thio-beta-D-galactose;
  1-thio-D-galactose;
  1-thio-galactose
• ZINC: ZINC000003873643
• PDB chain: 8ojk Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ojk Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): H158 R162 N174 W181 E184
• Binding residue (residue number reindexed from 1): H46 R50 N62 W69 E72
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:8ojk, PDBe:8ojk, PDBj:8ojk
• PDBsum: 8ojk
• PubMed: 37658813
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)