CIPDB: a biological structure databank for studying cation-π interactions.
CIPDB: a biological structure databank for studying cation-π interactions.
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DOI：
10.1016/j.drudis.2023.103546
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发表时间：
2023-03
影响因子：
7.4
通讯作者：
Jing-Fang Yang;Fan Wang;Meng-Yao Wang;Di Wang;Zhongshi Zhou;Ge-Fei Hao;Qing X. Li;Guangfu Yang
中科院分区：
文献类型：
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作者：
Jing-Fang Yang;Fan Wang;Meng-Yao Wang;Di Wang;Zhongshi Zhou;Ge-Fei Hao;Qing X. Li;Guangfu Yang
CIPDB是一个包含417，203个分类的阳离子和π对的数据库。CIPDB是一个生物信息学工具，用于促进蛋白质中阳离子和π相互作用的分析。阳离子配体形成比芳烃配体更多样化的相互作用模式。阳离子和π相互作用直接影响生物系统中涉及的靶标的功能。作为调节蛋白质折叠和分子识别的主要力量，阳离子和π相互作用在蛋白质结构中被广泛识别。它们在分子识别中比氢键更具竞争力，因此在许多生物过程中至关重要。本文介绍了阳离子和π相互作用的识别和定量方法，并结合我们开发的数据库（Cation and π Interaction in Protein Data Bank; CIPDB; http：//chemyang. ccnu。edu. cn/ccb/database/CIPDB）。本文的综述为深入研究阳离子和π相互作用奠定了基础，并将指导分子设计在药物发现中的应用。
HighlightsCIPDB is a database containing 417,203 classified cation and π pairs.CIPDB is a bioinformatic tool for facilitating the analysis of cation and π interactions in protein.Cationic ligands form much more diverse interaction modes than arene ligands.Cation and π interactions directly affect the function of targets involved in a biological system.As major forces for modulating protein folding and molecular recognition, cation and π interactions are extensively identified in protein structures. They are even more competitive than hydrogen bonds in molecular recognition, thus, are vital in numerous biological processes. In this review, we introduce the methods for the identification and quantification of cation and π interactions, provide insights into the characteristics of cation and π interactions in the natural state, and reveal their biological function together with our developed database (Cation and π Interaction in Protein Data Bank; CIPDB; http://chemyang. ccnu. edu. cn/ccb/database/CIPDB). This review lays the foundation for the in-depth study of cation and π interactions and will guide the use of molecular design for drug discovery.