Abstract The ribose of protein-bound nucleosides and nucleotides displays preferred conformations (usually either North or South), which can be exploited to design enhanced analogs having chemically fixed conformations. We introduce a computational protocol for assembling data from the protein database (PDB) on the ribose and ribose-like conformation of small molecule ligands when complexed with purinergic signaling proteins (including receptors, enzymes and transporters, and related intracellular pathways). Some targets prefer exclusively North (adenosine and P2Y1 receptors, CD73, adenosine kinase ATP/ADP-binding site, adenosine deaminase), others prefer South (P2Y12 receptor, E-NTPDase2) or East (adenosine kinase substrates), while others (P2XRs) allow various conformations.

中文翻译：

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信号核苷和核苷酸的核糖环褶皱调查

摘要 蛋白质结合的核苷和核苷酸的核糖显示出优选的构象（通常是北或南），可用于设计具有化学固定构象的增强类似物。我们引入了一种计算协议，用于在与嘌呤能信号蛋白（包括受体、酶和转运蛋白以及相关的细胞内通路）复合时，从蛋白质数据库 (PDB) 中组装关于小分子配体的核糖和核糖样构象的数据。一些靶标仅偏向于北（腺苷和 P2Y1 受体、CD73、腺苷激酶 ATP/ADP 结合位点、腺苷脱氨酶），其他则偏向于南（P2Y12 受体、E-NTPDase2）或东（腺苷激酶底物），而另一些则是 (P2XRs)允许各种构象。