8ILU

Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor

Summary for 8ILU

• Entry DOI: 10.2210/pdb8ilu/pdb
• Descriptor: Galectin-3, (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, THIOCYANATE ION, ... (5 entities in total)
• Functional Keywords: fibrosis, galactose, sugar binding protein
• Biological source: Mus musculus (house mouse)
• Total number of polymer chains: 2
• Total formula weight: 34109.92

Authors

Kumar, A.,Jinal, S.,Raman, S.,Ghosh, K. (deposition date: 2023-03-04, release date: 2024-03-06, Last modification date: 2024-09-25)

• Primary citation: Liu, C.,Wang, W.,Feng, J.,Beno, B.,Raja, T.,Swidorski, J.,Manepalli, R.K.V.L.P.,Vetrichelvan, M.,Rao Jalagam, P.,Nair, S.K.,Gupta, A.,Panda, M.,Ghosh, K.,Kaushikkumar Shukla, J.,Sale, H.,Shah, D.,Singh Gautam, S.,Patel, D.,Mathur, A.,Ellsworth, B.A.,Cheng, D.,Regueiro-Ren, A.; Identification of benzothiazole derived monosaccharides as potent, selective, and orally bioavailable inhibitors of human and mouse galectin-3; a rare example of using a S···O binding interaction for drug design.; Bioorg.Med.Chem., 101:117638-117638, 2024; PubMed: 38394996; DOI: 10.1016/j.bmc.2024.117638

Experimental method

X-RAY DIFFRACTION (1.8 Å)