7Z63

Structure of the LecA lectin from Pseudomonas aeruginosa in complex with a biaryl-thiogalactoside

これはPDB形式変換不可エントリーです。

7Z63 の概要

• エントリーDOI: 10.2210/pdb7z63/pdb
• 分子名称: PA-I galactophilic lectin, CALCIUM ION, [3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone, ... (5 entities in total)
• 機能のキーワード: lectin, antiadhesive, thiogalactoside, rna binding protein, sugar binding protein
• 由来する生物種: Pseudomonas aeruginosa PAO1
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 53289.04

構造登録者

Varrot, A. (登録日: 2022-03-10, 公開日: 2023-01-18, 最終更新日: 2024-01-31)

主引用文献

Bruneau, A.,Gillon, E.,Furiga, A.,Brachet, E.,Alami, M.,Roques, C.,Varrot, A.,Imberty, A.,Messaoudi, S.
Discovery of potent 1,1-diarylthiogalactoside glycomimetic inhibitors of Pseudomonas aeruginosa LecA with antibiofilm properties.
Eur.J.Med.Chem., 247:115025-115025, 2022

PubMed Abstract: In this work, β-thiogalactoside mimetics bearing 1,1-diarylmethylene or benzophenone aglycons have been prepared and assayed for their affinity towards LecA, a lectin and virulence factor from Pseudomonas aeruginosa involved in bacterial adhesion and biofilm formation. The hit compound presents higher efficiency than previously described monovalent inhibitors and the crystal structure confirmed the occurrence of additional contacts between the aglycone and the protein surface. The highest affinity (160 nM) was obtained for a divalent ligand containing two galactosides. The monovalent high affinity compound (K = 1 μM) obtained through structure-activity relationship (SAR) showed efficient antibiofilm activity with no associated bactericidal activity.

PubMed: 36549118
DOI: 10.1016/j.ejmech.2022.115025

実験手法

X-RAY DIFFRACTION (1.75 Å)