Structure of PDB 7rgx Chain A Binding Site BS01

Receptor Information

>7rgx Chain A (length=138) Species: 9606 (Homo sapiens)

MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

Ligand information

• Ligand ID: 57I
• InChI: InChI=1S/C22H23NO10/c1-12-7-9-13(10-8-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-5-3-4-6-15(14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
• InChIKey: CFXAQLIZQHBOAM-NOYKIMNZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccccc3[N+](=O)[O-])OC)CO)O
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3ccccc3[N+](=O)[O-])OC)CO)O
  CACTVS 3.385: CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccccc3[N+]([O-])=O
  ACDLabs 12.01: COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+]([O-])=O
  CACTVS 3.385: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccccc3[N+]([O-])=O
• Formula: C22 H23 N O10
• Name: methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
• ChEMBL: CHEMBL5175908
• PDB chain: 7rgx Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7rgx Novel Selective Galectin-3 Antagonists Are Cytotoxic to Acute Lymphoblastic Leukemia.
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): R144 H158 N160 R162 W181 E184
• Binding residue (residue number reindexed from 1): R32 H46 N48 R50 W69 E72
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:7rgx, PDBe:7rgx, PDBj:7rgx
• PDBsum: 7rgx
• PubMed: 35427125
• UniProt: P17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)