Docking and validation data: heteroatom-restricted bimetallic bridging analysis of organosulfur compounds against subclass B1 metallo-β-lactamases

Complete docking output, validation data, manuscript tables and figures accompanying the study of bimetallic bridging coordination between garlic-derived organosulfur compounds and the di-zinc active site of eight subclass B1 metallo-β-lactamases (NDM-1, NDM-5, NDM-7, VIM-1, VIM-2, VIM-7, IMP-1, SPM-1). Poses were generated with AutoDock Vina 1.2 in AutoDock4 scoring mode using AutoDock4Zn grid maps, and classified as bridging when an atom capable of coordinating Zn2+ (S, N or O) lies within 3.0 Å of both zinc ions. Results are reported under both this heteroatom-restricted criterion and a proximity-only criterion that ignores atom identity, so the difference between the two can be recomputed directly from the data. The record contains:- results_main_panel.csv: 72 compound-target pairs (6 organosulfur compounds and 3 saturated hydrocarbon negative controls against 8 enzymes), under both criteria- results_thiol_controls.csv: 4 thiol inhibitors of documented MBL activity (captopril, thiorphan, tiopronin, dimercaprol) against the same 8 enzymes- redock_validation.csv: redocking of 5 co-crystallised ligands into their own receptors, with symmetry-corrected RMSD against the deposited poses- input files: receptor preparation table and ligand SMILES- manuscript tables (Table 1, S1, S4, S5) and figures (PNG and SVG)- mbl_dock.py: the pipeline that generated all of the above Receptor coordinates are not included; the eight PDB entries used are 8B1W, 6MGY, 7AEZ, 5N5G, 7A5Z, 2Y87, 7YH9 and 5NDB. Docking is non-covalent and does not model the redox and covalent chemistry through which organosulfur compounds exert their documented antimicrobial activity. The results indicate the plausibility of an interaction with the catalytic site and must not be read as predictions of Ki or MIC. Source code: https://github.com/tfaraujo/bridgedock