MeDBA

The Metalloenzyme Data Bank and Analysis (MeDBA) is an integrated, distinctive, practicable, user-friendly platform and provides metalloenzyme-focused data bank and analysis tools, which will help understand and investigate metalloenzyme-involved contents, and will promote and bridge metalloenzyme-related areas (e.g., biological chemistry, structural and chemical biology, synthetic biology, bioinorganic chemistry, medicinal chemistry, computational chemistry and drug discovery). The current version of MeDBA contains 82,540 metalloenzymes, 440,631 ligands (431,014 bioactive molecules, 2,243 substrates/products, 566 drugs, 6,942 drug candidates, and 1,415 PROTACs), 10,613 metalloenzyme-ligand complexes, 21,616 metal sites, and 844 MBPs. - Data bank. To shed light on metalloenzyme-centric knowledges, MeDBA integrates comprehensive information of metalloenzymes (e.g., related diseases, structures, metal sites), ligands (e.g., bioactive molecules, substrates/products, drugs and drug candidates) and metalloenzyme-ligand associations (e.g., MBP, metalloenzyme-ligand complexes), which are provided for users to freely search, browse, download and analyze. Notably, the elaborately excavated MBPs are available to link different metalloenzymes and help establish new metalloenzyme-ligand associations. - Analysis servers. To conveniently use the metalloenzyme data bank, metalloenzyme-specific analysis servers are provided, including 3D visualization of metalloenzyme structures, structure/metal active site comparison, substructure search for ligands and MBPs, and metalloenzyme profiling. MeDBA is available at https://medba.ddtmlab.org/.

金属酶数据库与分析平台（Metalloenzyme Data Bank and Analysis，MeDBA）是一款集成化、特色鲜明、实用易用的平台，提供以金属酶为核心的数据库及分析工具，可助力研究者理解并探究金属酶相关研究内容，推动并架起金属酶相关研究领域（如生物化学、结构与化学生物学、合成生物学、生物无机化学、药物化学、计算化学以及药物发现）之间的交流桥梁。当前版本的MeDBA共收录82540个金属酶、440631个配体（其中包括431014个生物活性分子、2243个底物/产物、566种药物、6942个药物候选分子以及1415个蛋白降解靶向嵌合体（PROTACs））、10613个金属酶-配体复合物、21616个金属结合位点以及844个金属结合蛋白（Metalloprotein-Binding Proteins，MBPs）。
——数据库模块：为阐明以金属酶为核心的研究知识，MeDBA整合了金属酶（如相关疾病、结构、金属结合位点）、配体（如生物活性分子、底物/产物、药物及药物候选分子）以及金属酶-配体关联数据（如MBPs、金属酶-配体复合物）的全面信息，供用户自由检索、浏览、下载与分析。值得注意的是，经精心挖掘筛选得到的MBPs可用于关联不同金属酶，助力构建新的金属酶-配体关联关系。
——分析服务模块：为方便用户使用金属酶数据库，平台提供专属的金属酶分析服务，包括金属酶结构的3D可视化、结构/金属活性位点比对、配体与MBPs的子结构检索以及金属酶特征谱分析。用户可通过https://medba.ddtmlab.org/访问MeDBA。