Block Peter, Sotriffer Christoph A, Dramburg Ingo, Klebe Gerhard
Department of Pharmaceutical Chemistry, Philipps-University Marburg, Marbacher Weg 6, D-35032 Marburg, Germany.
Nucleic Acids Res. 2006 Jan 1;34(Database issue):D522-6. doi: 10.1093/nar/gkj039.
AffinDB is a database of affinity data for structurally resolved protein-ligand complexes from the Protein Data Bank (PDB). It is freely accessible at http://www.agklebe.de/affinity. Affinity data are collected from the scientific literature, both from primary sources describing the original experimental work of affinity determination and from secondary references which report affinity values determined by others. AffinDB currently contains over 730 affinity entries covering more than 450 different protein-ligand complexes. Besides the affinity value, PDB summary information and additional data are provided, including the experimental conditions of the affinity measurement (if available in the corresponding reference); 2D drawing, SMILES code and molecular weight of the ligand; links to other databases, and bibliographic information. AffinDB can be queried by PDB code or by any combination of affinity range, temperature and pH value of the measurement, ligand molecular weight, and publication data (author, journal and year). Search results can be saved as tabular reports in text files. The database is supposed to be a valuable resource for researchers interested in biomolecular recognition and the development of tools for correlating structural data with affinities, as needed, for example, in structure-based drug design.
AffinDB是一个来自蛋白质数据库（PDB）中结构解析的蛋白质-配体复合物的亲和力数据数据库。可通过http://www.agklebe.de/affinity免费访问。亲和力数据从科学文献中收集，既来自描述亲和力测定原始实验工作的主要来源，也来自报告他人测定的亲和力值的二次参考文献。AffinDB目前包含730多个亲和力条目，涵盖450多种不同的蛋白质-配体复合物。除了亲和力值外，还提供PDB摘要信息和其他数据，包括亲和力测量的实验条件（如果在相应参考文献中可用）；配体的二维图、SMILES代码和分子量；到其他数据库的链接以及文献信息。AffinDB可以通过PDB代码或通过亲和力范围、测量温度和pH值、配体分子量以及出版数据（作者、期刊和年份）的任何组合进行查询。搜索结果可以作为表格报告保存在文本文件中。该数据库对于对生物分子识别以及开发将结构数据与亲和力相关联的工具感兴趣的研究人员来说应该是一个有价值的资源，例如在基于结构的药物设计中所需要的那样。
