Docking and D184 substitution data for: Two routes into one pocket — compound 48/80 engages MRGPRX2 through charge and monomethyl methacrylate through van der Waals contact

HADDOCK3 docking runs, analysis code and Supplementary Tables S1-S9 supporting the Letter. Contains every run the Letter cites: 18 conditions x 5 replicate seeds for the D184 substitution series, plus the unrestrained replicates, the restrained reference run, its Gasteiger-charge counterpart and an antagonist control. The archive regenerates its own numbers: running the four generator scripts rebuilds all nine Supplementary Tables byte for byte, and scripts/verify.py checks every value quoted in the Letter against them. See README.md for the layout and the regeneration commands, and protocol/ for the protocol written before the runs were submitted (including a correction to section 16). Funding: Japan Society for the Promotion of Science (JSPS), Grant-in-Aid for Scientific Research, KAKENHI 21K16549.