MeDBA

MeDBA provides an integrated data bank and analysis platform for metalloenzymes, compiling curated classifications (M-I, M-II, M-III), enzymatic activities, expression profiles, family classifications, disease links, structural information including metal-binding modes, substrate and bioactive-molecule data, metal-binding pharmacophore excavation, and tools for structural and active-site comparison and profiling to support studies of enzyme mechanism and drug discovery.

Key Features:

• Extension of MeLAD: Expands upon the metalloenzyme–ligand association database MeLAD by integrating additional curated data and analysis capabilities.
• Manual Curation: Metalloenzymes are manually curated and classified into M-I, M-II, and M-III categories.
• Comprehensive Repository: Stores enzymatic activities, expression profiles, family classifications, and links to diseases for metalloenzymes.
• Structural Insights: Provides detailed structural information with emphasis on metal-binding modes and metal coordination conservation.
• Substrate and Bioactive-Molecule Data: Contains data on substrates interacting with metalloenzymes and bioactive molecules that influence their activity.
• Pharmacophore Excavation: Identifies and reports metal-binding pharmacophores relevant to ligand binding and drug design.
• Advanced Analysis Tools: Offers tools for comparing metalloenzyme structures and active sites and for profiling metalloenzyme characteristics.

Scientific Applications:

• Enzyme Mechanism Analysis: Enables investigation of catalytic mechanisms through metal coordination and ligand-binding mode information.
• Drug Discovery and Design: Supports identification of metal-binding pharmacophores and bioactive-molecule interactions for therapeutic development.
• Disease Association Studies: Facilitates exploration of links between metalloenzyme families, expression profiles, and disease associations.
• Comparative Structural and Evolutionary Analysis: Permits comparison of structures and active sites to study conservation and divergence of metal coordination across families.

Methodology:

Manual curation into M-I/M-II/M-III categories, structure and active-site comparison, profiling of metalloenzyme characteristics, and metal-binding pharmacophore excavation.