ABS-Scan

ABS-Scan performs in silico alanine scanning mutagenesis to quantify individual amino acid residue contributions to protein–ligand binding via interaction energy and ΔΔG calculations.

Key Features:

• Systematic Evaluation: Computationally replaces each residue at the ligand-binding site with alanine to assess effects on ligand interaction.
• Energy Calculations and ΔΔG Analysis: Computes interaction energies for each mutant and calculates ΔΔG by comparing mutants to the wild-type to quantify effects on binding.
• Ranking of Residues: Generates a ranked list of residues based on ΔΔG values to identify residues critical for ligand recognition and potential loss-of-function mutations.

Scientific Applications:

• Protein-Ligand Interaction Studies: Identifies residue contributions to ligand binding to inform mechanistic studies of protein function.
• Drug Design and Development: Identifies key binding residues to guide design of ligands or modifications targeting critical interactions.
• Functional Annotation of Proteins: Provides residue-level functional insights for annotating binding sites and predicting effects of mutations.

Methodology:

Systematically replaces each residue at the ligand-binding site with alanine and calculates interaction energies to derive ΔΔG values for each mutation.