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/.