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首页> 外文期刊>Biochimica et Biophysica Acta. General Subjects >Human galectin-3 (Mac-2 antigen): defining molecular switches of affinity to natural glycoproteins, structural and dynamic aspects of glycan binding by flexible ligand docking and putative regulatory sequences in the proximal promoter region.
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Human galectin-3 (Mac-2 antigen): defining molecular switches of affinity to natural glycoproteins, structural and dynamic aspects of glycan binding by flexible ligand docking and putative regulatory sequences in the proximal promoter region.

机译：人galectin-3（Mac-2抗原）：定义与天然糖蛋白的亲和力的分子开关，通过柔性配体对接和近端启动子区域中假定的调控序列进行的聚糖结合的结构和动态方面。

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BACKGROUND: Human galectin-3 (Mac-2 antigen) is a cell-type-specific multifunctional effector owing to selective binding of distinct cell-surface glycoconjugates harboring beta-galactosides. The structural basis underlying the apparent preferences for distinct glycoproteins and for expression is so far unknown. METHODS: We strategically combined solid-phase assays on 43 natural glycoproteins with a new statistical approach to fully flexible computational docking and also processed the proximal promoter region in silico. RESULTS: The degree of branching in N-glycans and clustering of core 1 O-glycans are positive modulators for avidity. Sialylation of N-glycans in alpha2-6 linkage and of core 1 O-glycans in alpha2-3 linkage along with core 2 branching was an unfavorable factor, despite the presence of suited glycans in the vicinity. The lectin-ligand contact profile was scrutinized for six natural di- and tetrasaccharides enabling a statistical grading by analyzing flexible docking trajectories. The computational analysis of the proximal promoter region delineated putative sites for Lmo2/c-Ets-1 binding and new sites with potential for RUNX binding. GENERAL SIGNIFICANCE: These results identify new features of glycan selectivity and ligand contact by combining solid-phase assays with in silico work as well as of reactivity potential of the promoter.
机译：背景：人半乳糖凝集素3（Mac-2抗原）是一种细胞类型特异性多功能效应子，这是由于具有β-半乳糖苷的不同细胞表面糖缀合物的选择性结合。迄今为止，尚不清楚针对不同糖蛋白和表达的明显偏好的基础。方法：我们将43种天然糖蛋白的固相测定与一种新的统计方法策略性地结合起来，以实现完全灵活的计算对接，并在计算机上处​​理了近端启动子区域。结果：N-聚糖的分支程度和核心1 O-聚糖的聚集是亲和力的正调节剂。尽管在附近存在合适的聚糖，但是α2-6键合的N-聚糖和α2-3键合的核心1 O-聚糖以及核心2分支的唾液酸化是不利的因素。仔细检查了六种天然二糖和四糖的凝集素-配体接触曲线，通过分析灵活的对接轨迹，可以进行统计分级。对近端启动子区域的计算分析描绘了Lmo2 / c-Ets-1结合的推定位点和具有RUNX结合潜力的新位点。一般意义：这些结果通过结合固相分析与计算机操作以及启动子的反应潜力，确定了聚糖选择性和配体接触的新特征。

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