6RZI

Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:1(Hydrogen)

6RZI の概要

• エントリーDOI: 10.2210/pdb6rzi/pdb
• 分子名称: Galectin-3, (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, THIOCYANATE ION, ... (4 entities in total)
• 機能のキーワード: lectin, carbohydrate-binding protein, galactose-specific lectin 3, galactoside-binding protein, galbp, ige-6 binding protein, l-31, laminin-binding protein, lectin l-29, mac-2, sugar binding protein
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 16212.57

構造登録者

Kumar, R.,Verteramo, M.L.,Nilsson, U.J.,Logan, D.T. (登録日: 2019-06-13, 公開日: 2020-07-08, 最終更新日: 2025-01-08)

主引用文献

Verteramo, M.L.,Ignjatovic, M.M.,Kumar, R.,Wernersson, S.,Ekberg, V.,Wallerstein, J.,Carlstrom, G.,Chadimova, V.,Leffler, H.,Zetterberg, F.,Logan, D.T.,Ryde, U.,Akke, M.,Nilsson, U.J.
Interplay of halogen bonding and solvation in protein-ligand binding.
Iscience, 27:109636-109636, 2024

PubMed Abstract: Halogen bonding is increasingly utilized in efforts to achieve high affinity and selectivity of molecules designed to bind proteins, making it paramount to understand the relationship between structure, dynamics, and thermodynamic driving forces. We present a detailed analysis addressing this problem using a series of protein-ligand complexes involving single halogen substitutions - F, Cl, Br, and I - and nearly identical structures. Isothermal titration calorimetry reveals an increasingly favorable binding enthalpy from F to I that correlates with the halogen size and σ-hole electropositive character, but is partially counteracted by unfavorable entropy, which is constant from F to Cl and Br, but worse for I. Consequently, the binding free energy is roughly equal for Cl, Br, and I. QM and solvation-free-energy calculations reflect an intricate balance between halogen bonding, hydrogen bonds, and solvation. These advances have the potential to aid future drug design initiatives involving halogenated compounds.

PubMed: 38633000
DOI: 10.1016/j.isci.2024.109636

実験手法

X-RAY DIFFRACTION (1.095 Å)