8aiy | pdb_00008aiy

STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide (4i)

spinqualitylabelsall models 8aiy, resolution 1.55Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 8aiy is a 4 chain structure with sequence from Pseudomonas aeruginosa PAO1. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: CA, MJO, SO4 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q9HYN5_PSEAE Publication Abstract from PubMed The Gram-negative pathogen Pseudomonas aeruginosa causes severe infections mainly in immunocompromised or cystic fibrosis patients and is able to resist antimicrobial treatments. The extracellular lectin LecB plays a key role in bacterial adhesion to the host and biofilm formation. For the inhibition of LecB, we designed and synthesized a set of fucosyl amides, sulfonamides, and thiourea derivatives. Then, we analyzed their binding to LecB in competitive and direct binding assays. We identified beta-fucosyl amides as unprecedented high-affinity ligands in the two-digit nanomolar range. X-ray crystallography of one alpha- and one beta-anomer of N-fucosyl amides in complex with LecB revealed the interactions responsible for the high affinity of the beta-anomer at atomic level. Further, the molecules showed good stability in murine and human blood plasma and hepatic metabolism, providing a basis for future development into antibacterial drugs. Discovery of N-beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB.,Mala P, Siebs E, Meiers J, Rox K, Varrot A, Imberty A, Titz A J Med Chem. 2022 Oct 27;65(20):14180-14200. doi: 10.1021/acs.jmedchem.2c01373., Epub 2022 Oct 18. PMID:36256875 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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