9fdc | pdb_00009fdc

Co-crystal structure of Galectin-3 with an inhibitor

spinqualitylabelsall models 9fdc, resolution 1.78Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9fdc is a 1 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.78Å Ligands: 2PE, A1IB4, SCN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function LEG3_HUMAN Galactose-specific lectin which binds IgE. May mediate with the alpha-3, beta-1 integrin the stimulation by CSPG4 of endothelial cells migration. Together with DMBT1, required for terminal differentiation of columnar epithelial cells during early embryogenesis (By similarity). In the nucleus: acts as a pre-mRNA splicing factor. Involved in acute inflammatory responses including neutrophil activation and adhesion, chemoattraction of monocytes macrophages, opsonization of apoptotic neutrophils, and activation of mast cells. Publication Abstract from PubMed Galectin-3 (Gal-3), a beta-galactoside-binding lectin, is implicated in diverse cellular functions ranging from immune response modulation to tissue homeostasis. Notably, increased Gal-3 expression has been linked to the progression of numerous diseases, including cancer, fibrosis, and cardiovascular disorders, underscoring its potential as a therapeutic target. Small molecule inhibitors have been discovered and are valuable tools to study such diseases. We report here the discovery of novel, galactose-based, small molecule inhibitors such as compound 12 which are orally bioavailable and show efficacy in a mouse model of acute liver injury and fibrosis (CCl4 model). The use of structure-based drug design (docking of a virtual library of amides based on acid 2) was key in the process towards potent, nanomolar inhibitors. Discovery of Galactopyranose-1-Carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.,Zumbrunn C, Remen L, Sager CP, Grisostomi C, Stamm C, Krusi D, Glutz S, Schmidt G, Nayler O, Iglarz M, Mac Sweeney A, Chambovey A, Muller M, Mueller C, Huhn E, Cattaneo C, Vercauteren M, Gatfield J, Bolli MH, Meyer S, Bourquin G ChemMedChem. 2025 Mar 12:e202401012. doi: 10.1002/cmdc.202401012. PMID:40071533 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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