MACIE

MACIE catalogs enzyme reaction mechanisms and provides curated chemical and structural details to support analysis of enzymatic chemistry and mechanistic diversity.

Key Features:

• Dataset (Version 3): Version 3 comprises 335 entries documenting enzyme reaction mechanisms.
• EC coverage: Covers approximately 182 enzyme commission (EC) sub-subclasses for which crystal structures are available, representing about 90% coverage.
• Chemical and structural detail: Includes extensive chemical and structural details of reaction mechanisms.
• Selection strategy: Emphasizes inclusion of enzymes with mechanisms of particular interest, rather than prioritizing non-homologous representatives.
• Computational tools: Provides dedicated Perl scripts to facilitate data exploration and comparison of enzyme entries.

Scientific Applications:

• Mechanistic analysis: Characterization and comparison of enzyme-catalyzed reaction mechanisms.
• Chemical diversity exploration: Investigation of the chemical diversity inherent in biological enzymatic reactions.
• Structure–function studies: Structure-based interpretation of mechanisms using associated crystal structures.
• Comparative enzymology: Comparative analyses across EC sub-subclasses.

Methodology:

Catalogs enzyme reaction mechanisms in a curated database and provides dedicated Perl scripts for data exploration and comparison.