Structure of PDB 4jc1 Chain A Binding Site BS01

Receptor Information
>4jc1 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 chain4jc1 Chain C Residue 1 [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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PDB4jc1 Investigation into the feasibility of thioditaloside as a novel scaffold for galectin-3-specific inhibitors.
Resolution1.5 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 score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:4jc1, PDBe:4jc1, PDBj:4jc1
PDBsum4jc1
PubMed23864426
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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