BioMetAll

BioMetAll identifies potential metal-binding sites in proteins by detecting backbone preorganization using geometric descriptors parametrized through statistical analysis.

Key Features:

• Backbone preorganization detection: Uses the geometric organization of the protein backbone as an indicator of potential metal-binding sites.
• Geometric descriptors: Employs a set of carefully selected geometric descriptors of the protein backbone that are derived and parametrized through statistical analysis.
• Side-chain independence: Produces structural predictions that are independent of the precise geometry of side chains.
• Applicability to imperfect structures: Applicable to experimental or theoretical structures that are not ideally suited for metal binding.
• Benchmark validation: Validated by benchmarking on over 50 metal-binding X-ray crystallographic structures.
• Mutation prediction for design: Predicts mutations that could generate favorable metal-binding sites for de novo biocatalyst design.

Scientific Applications:

• Human Serum Albumin: Studies modulation of metal-binding sites during conformational transitions.
• Hemocyanins: Identifies possible routes for metal migration within hemocyanins.
• De Novo Biocatalysts: Predicts mutations to create favorable metal-binding sites for the design of novel biocatalysts.

Methodology:

Selection and parametrization of geometric descriptors of the protein backbone via statistical analysis; prediction of metal-binding sites based on backbone geometry independent of side-chain geometry; benchmarking against over 50 metal-binding X-ray crystallographic structures.