Supplementary data and code for: Active-site-constrained structure-guided hypotheses for six uncharacterised enzymes of Mycobacterium tuberculosis

Predicted models, candidate sequences, analysis scripts and supplementary tables underlying the manuscript 'Active-site-constrained structure-guided hypotheses for six uncharacterised enzymes of Mycobacterium tuberculosis'. Includes: the six candidate proteins of M. tuberculosis H37Rv and their best structural hits; ESMFold models and an AlphaFold3 cross-validation model; HHpred profile-profile results (Table S2); AlphaFold3 vs ESMFold active-site geometry (Table S3); per-codon synonymous/non-synonymous re-classification and catalytic-vs-control selection tests against TB-Annotator; publication figures; and per-target characterisation dossiers. Version 2 additionally hardens the Rv3577 binuclear metal site with holo AlphaFold3 co-folding (2xZn, 2xFe), an orthogonal template-free/metal-free predictor (BioMetAll, Tables/results included), and a six-alanine site-knockout negative control that abolishes metal binding while preserving the fold; it also adds Supplementary Tables S1/S4/S5 and the phase7-phase12 scripts. All structural models are predictions; no experimental structure or activity is reported. See README.md for the full description. The six targets were drawn from a companion genome-scale structure-guided re-annotation of the H37Rv proteome; the per-gene records and pipeline of that atlas are archived separately at doi:10.5281/zenodo.20815247, from which the selection funnel reported in the manuscript (3906 coding genes to 6 candidates) is reproducible.