5NF9

Structure of Galectin-3 CRD in complex with compound 2

5NF9 の概要

• エントリーDOI: 10.2210/pdb5nf9/pdb
• 関連するPDBエントリー: 5NF7
• 分子名称: Galectin-3, ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide (3 entities in total)
• 機能のキーワード: galectin-3 crd, cation-pi interactions, sugar binding protein
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm: P17931
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 16975.34

構造登録者

Ronin, C.,Atmanene, C.,Gautier, F.M.,Djedaini Pilard, F.,Teletchea, S.,Ciesielski, F.,Vivat Hannah, V.,Grandjean, C. (登録日: 2017-03-13, 公開日: 2017-06-21, 最終更新日: 2024-01-17)

主引用文献

Atmanene, C.,Ronin, C.,Teletchea, S.,Gautier, F.M.,Djedaini-Pilard, F.,Ciesielski, F.,Vivat, V.,Grandjean, C.
Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489:281-286, 2017

PubMed Abstract: Combination of biophysical and structural techniques allowed characterizing and uncovering the mechanisms underlying increased binding affinity of lactosamine derivatives for galectin 3. In particular, complementing information gathered from X-ray crystallography, native mass spectrometry and isothermal microcalorimetry showed favorable enthalpic contribution of cation-π interaction between lactosamine aryl substitutions and arginine residues from the carbohydrate recognition domain, which resulted in two log increase in compound binding affinity. This incrementing strategy allowed individual contribution of galectin inhibitor moieties to be dissected. Altogether, our results suggest that core and substituents of these saccharide-based inhibitors can be optimized separately, providing valuable tools to study the role of galectins in diseases.

PubMed: 28554839
DOI: 10.1016/j.bbrc.2017.05.150

実験手法

X-RAY DIFFRACTION (1.87 Å)