Source data and computational models for "A structure-derived VHH pocket grammar enables target-shifted design of fipronil analog nanobodies"

This dataset accompanies the manuscript "A structure-derived VHH pocket grammar enables target-shifted design of fipronil analog nanobodies". The dataset contains source data, computational design outputs, predicted structures, ligand files, protein quality-control summaries, and derived structural analyses supporting the study. Experimental apo and holo structures are deposited separately in the Protein Data Bank under accession codes 44NJ and 44NS. Included files:- experimentally tested VHH sequences;- predicted apo and ligand-bound design models;- candidate ranking and gate evaluation outputs;- ligand structures and atom mappings;- crystallography-derived structural metrics;- protein QC summaries;- processed assay metadata and available source data. Computational models are provided as predicted design hypotheses and should not be interpreted as experimentally determined structures. This dataset corresponds to version 1.0.0 of the study release.