MRGPRX2-allergen docking data: D184 salt bridge analysis of 11 protein allergens using HADDOCK3

Anaphylaxis without IgE sensitization in food and pollen allergy: computational evidence for MRGPRX2 D184 engagement

Docking coordinates, analysis tables, and figure-generating scripts for the manuscript: "Why do previously tolerated allergens sometimes cause anaphylaxis? Computational evidence for MRGPRX2 D184 engagement by protein allergens" (Suzuki et al., submitted to Proteins: Structure, Function, and Bioinformatics).

This dataset contains HADDOCK3 protein-protein docking results for 11 clinically relevant protein allergens and 3 positive control agonists docked against the MRGPRX2 receptor (PDB: 7VV6). Contents include: (1) Strategy A docking coordinate PDB files for all clusters, (2) input ligand and receptor structures, (3) analysis tables (HADDOCK scores, D184 salt bridge detection, inter-strategy agreement metrics, in silico mutagenesis results), and (4) Python/PyMOL scripts for reproducing Figures 2 and 3.