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Receptor Information

>8oji 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 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

Software	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

PDB chain

8oji Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8oji Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds.
Resolution	1.75 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

Enzyme Commision number

	Molecular Function
GO:0030246	carbohydrate binding

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

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Structure of PDB 8oji Chain A Binding Site BS01