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'''Unreleased structure'''


The entry 31of is ON HOLD
==Crystal structure of the complex of galectin-8N-2,6-Anhydro-5-S-(beta-D-galactopyranosyl)-5-thio-D-altritol==
<StructureSection load='31of' size='340' side='right'caption='[[31of]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[31of]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=31OF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=31OF FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.9&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1KM8:(2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-5-sulfanyl-oxane-3,4-diol'>A1KM8</scene>, <scene name='pdbligand=GAL:BETA-D-GALACTOSE'>GAL</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=31of FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=31of OCA], [https://pdbe.org/31of PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=31of RCSB], [https://www.ebi.ac.uk/pdbsum/31of PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=31of ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/LEG8_HUMAN LEG8_HUMAN] Lectin with a marked preference for 3'-O-sialylated and 3'-O-sulfated glycans.<ref>PMID:21288902</ref>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Achieving isoform selectivity within the galectin family remains a central challenge in glycomimetic drug design due to the highly conserved architecture of their carbohydrate recognition domains. Here, we define the structural and thermodynamic basis of recognition of a series of C-glycosylic 1,2-thiodisaccharides targeting human galectin-7 and the N-terminal domain of galectin-8 (galectin-8N). Using an integrated approach combining fluorescence polarization, isothermal titration calorimetry, and high-resolution X-Ray crystallography, we establish a clear structure-activity relationship across the ligand series. Compound 17 emerges as the most potent galectin-8N ligand (K(d) = 13 muM), outperforming thiodigalactoside, while compound 13 shows preferential binding to galectin-7, demonstrating tunable isoform bias. Structural analysis reveals a conserved anchoring mechanism in which the beta-galactoside unit (Gly-1) drives affinity through a rigid hydrogen-bonding and pi-stacking network, whereas the second sugar (Gly-2) modulates potency by adopting distinct orientations in galectin-specific extended binding sites. Notably, ligand binding converges on conserved motifs while leaving nonconserved regions unexploited, highlighting clear opportunities for structure-guided optimization. Collectively, this work establishes C-glycosylic thiodisaccharides as a robust platform for selective galectin targeting and provides actionable design principles for next-generation inhibitors.


Authors: Tsagkarakou, A.S., Kantsadi, A.L., Leonidas, D.D.
Structural and Biophysical Characterization of C-Glycosylic 1,2-Thiodisaccharides Reveals Determinants of Selective Binding to Galectin-7 and Galectin-8N.,Tsagkarakou AS, Kantsadi AL, Theodoridou VI, Veliotis N, Lazar L, Jozsef J, Juhasz L, Kontopidis G, Leffler H, Nilsson UJ, Somsak L, Leonidas DD ChemMedChem. 2026 Aug 27;21(16):e70439. doi: 10.1002/cmdc.70439. PMID:42603778<ref>PMID:42603778</ref>


Description: Crystal structure of the complex of galectin-8N-2,6-Anhydro-5-S-(beta-D-galactopyranosyl)-5-thio-D-altritol
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
[[Category: Tsagkarakou, A.S]]
<div class="pdbe-citations 31of" style="background-color:#fffaf0;"></div>
[[Category: Kantsadi, A.L]]
== References ==
[[Category: Leonidas, D.D]]
<references/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Large Structures]]
[[Category: Kantsadi AL]]
[[Category: Leonidas DD]]
[[Category: Tsagkarakou AS]]
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