CIPDB: A biological structure databank for studying cation and π interactions. Issue 5 (May 2023)

• Record Type: Journal Article
• Authors: Yang, Jing-Fang; Wang, Fan; Wang, Meng-Yao; Wang, Di; Zhou, Zhong-Shi; Hao, Ge-Fei; Li, Qing X.; Yang, Guang-Fu
• Is Part Of: Drug discovery today. Volume 28:Issue 5(2023)
• Publication Date: 2023-05
• Subjects: cation-π -- noncovalent interaction -- dataset -- biological -- function -- structure -- drug -- pesticide; Drugs -- Design -- Periodicals; Drugs -- Research -- Periodicals; 615.1
• DOI: 10.1016/j.drudis.2023.103546
• Languages: English
• ISSNs: 1359-6446

Abstract

Highlights: CIPDB 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. Abstract : 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.