蛋白质- 配体相互作用信息数据库研究进展.pdf

PROGRESS IN PHARMACEUTICAL SCIENCES 2016,40 9 :689-694 ( ) 689 - 蛋白质 配体相互作用信息数据库研究进展 毛一博，顾月清* （中国药科大学生物医学工程教研室，江苏 南京 210009） [ 摘要 ] 研究蛋白质和配体相互作用的结构和亲和力，不仅有助于了解蛋白质的功能，而且对药物研发以及药物作用机制的研究，也具有十 分重要的意义。目前，人们通过人工检索和半自动检索的方式，从文献和蛋白质数据库（Protein Data Bank，PDB）中获得了许多蛋白质- 配体亲和力信息和生物相关配体信息，并构建了许多蛋白质-配体相互作用的信息数据库。对 3 个蛋白质-配体亲和力数据库和 6 个蛋白质 晶体结构-配体生物相关性数据库进行介绍，并对其主要应用进行简述，希望能为实现高效准确地筛选和设计药物提供一定的帮助。 [ 关键词 ] 蛋白质 - 配体相互作用；亲和力数据库；生物相关性数据库 [ 中图分类号 ] TP392 [ 文献标志码 ] A [ 文章编号 ] 1001-5094（2016）09-0689-06 Research Progress in Protein-ligands Interaction Databases MAO Yibo, GU Yueqing (Department of Biomedical Engineering, China Pharmaceutical University, Nanjing 210009, China) [Abstract] Studies on the structure and binding affinity of protein and ligand interaction not only contribute to the understanding of protein function, but also play an important role in the study of drug mechanism and drug development. So far, a lot of information about protein-ligand binding interactions and biologically relevant ligands has been obtained from literature and Protein Data Bank (PDB) by manual or semi-manual retrieval, and many databases of protein-ligand interactions have been curated. This article introduced three protein-ligand binding affinity databases and six protein- biological relevant ligand binding interactions databases. The applications of these databases were also briefly described for realizing efficient and accurate drug screening and design. [Key words] protein-ligand interaction, affinity database, biological relevance database 随着分子病理学的发展，人们对疾病发生和药物发