Structure of PDB 8ppn Chain A Binding Site BS02

Receptor Information
>8ppn Chain A (length=138) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPR
FNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVA
VNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
Ligand information
Ligand IDYIO
InChIInChI=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
InChIKeyJUSMHIGDXPKSID-PHYPRBDBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O
OpenEye OEToolkits 1.6.1C(C1C(C(C(C(O1)S)O)O)O)O
CACTVS 3.352OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.352OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O
FormulaC6 H12 O5 S
Name1-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
ChEMBL
DrugBank
ZINCZINC000003873643
PDB chain8ppn Chain C Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ppn Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R162 E184
Binding residue
(residue number reindexed from 1)		R50 E72
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:8ppn, PDBe:8ppn, PDBj:8ppn
PDBsum8ppn
PubMed37658813
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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