Structure of PDB 6kxa Chain A Binding Site BS01

Receptor Information
>6kxa 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 IDGTR
InChIInChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1
InChIKeyAEMOLEFTQBMNLQ-DTEWXJGMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
ACDLabs 12.01C1(C(C(C(C(C(=O)O)O1)O)O)O)O
CACTVS 3.385O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.7.6C1(C(C(OC(C1O)O)C(=O)O)O)O
CACTVS 3.385O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
FormulaC6 H10 O7
Namebeta-D-galactopyranuronic acid;
beta-D-galacturonic acid;
D-galacturonic acid;
galacturonic acid
ChEMBL
DrugBankDB03652
ZINCZINC000004097542
PDB chain6kxa Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kxa Topsy-turvy binding of negatively charged homogalacturonan oligosaccharides to galectin-3.
Resolution1.23 Å
Binding residue
(original residue number in PDB)		H158 N160 R162 N174 W181 E184
Binding residue
(residue number reindexed from 1)		H46 N48 R50 N62 W69 E72
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:6kxa, PDBe:6kxa, PDBj:6kxa
PDBsum6kxa
PubMed32909036
UniProtP17931|LEG3_HUMAN Galectin-3 (Gene Name=LGALS3)

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