Structure of PDB 8ilu Chain B Binding Site BS01

Receptor Information

>8ilu Chain B (length=138) Species: 10090 (Mus musculus)

PLTVPYDLPLPGGVMPRMLITIMGTVKPNANRIVLDFRRGNDVAFHFNPR
FNENNRRVIVCNTKQDNNWGKEERQSAFPFESGKPFKIQVLVEADHFKVA
VNDAHLLQYNHRMKNLREISQLGISGDITLTSANHAMI

Ligand information

• Ligand ID: Q1L
• InChI: InChI=1S/C24H20F3N7O4S/c1-10-30-15-3-2-12(6-18(15)39-10)34-24(28-9-29-34)23-22(37)20(21(36)17(8-35)38-23)33-7-16(31-32-33)11-4-13(25)19(27)14(26)5-11/h2-7,9,17,20-23,35-37H,8H2,1H3/t17-,20+,21+,22-,23-/m1/s1
• InChIKey: WCKXBKJSKJYEHK-SUHOFRIBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1nc2ccc(cc2s1)n3c(ncn3)C4C(C(C(C(O4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O
  CACTVS 3.385: Cc1sc2cc(ccc2n1)n3ncnc3[C@@H]4O[C@H](CO)[C@H](O)[C@@H]([C@H]4O)n5cc(nn5)c6cc(F)c(F)c(F)c6
  OpenEye OEToolkits 2.0.7: Cc1nc2ccc(cc2s1)n3c(ncn3)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O
  CACTVS 3.385: Cc1sc2cc(ccc2n1)n3ncnc3[CH]4O[CH](CO)[CH](O)[CH]([CH]4O)n5cc(nn5)c6cc(F)c(F)c(F)c6
• Formula: C24 H20 F3 N7 O4 S
• Name: (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
• PDB chain: 8ilu Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ilu Identification of Benzothiazole Derived Monosaccharides as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): R158 V160 H172 N174 R176 N188 W195 G196 E198
• Binding residue (residue number reindexed from 1): R32 V34 H46 N48 R50 N62 W69 G70 E72
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:8ilu, PDBe:8ilu, PDBj:8ilu
• PDBsum: 8ilu
• PubMed: 38394996
• UniProt: P16110|LEG3_MOUSE Galectin-3 (Gene Name=Lgals3)