Mass Spectrometry Dataset from Mapping bacterial bile amidation across the bile salt hydrolase family

This dataset accompanies a study investigating the functional diversity and substrate preferences of bile salt hydrolases (BSHs) in catalyzing the formation of microbially conjugated bile acids. We performed high-throughput enzymatic screening of 115 BSH enzymes to characterize their bile acid amidation activities and product profiles. Untargeted liquid chromatography–tandem mass spectrometry (LC-MS/MS), molecular networking, and comparative enzyme analyses were used to investigate the diversity of bile acid conjugates generated by these enzymes. The dataset contains five files: mapped_proteins_proteomics.xlsx (10.45 MB): Proteomics-based protein mapping results associated with the BSH enzyme screening study. This file provides protein identification and mapping information to support characterization of the enzymes investigated. protein-sequences.fasta (40.90 KB): FASTA-formatted amino acid sequences of the proteins included in the study, enabling sequence-based comparisons, phylogenetic analyses, and investigation of sequence–function relationships. protein-summary-table.xlsx (45.11 KB): Summary information for the proteins examined in the study, providing a reference for the BSH enzymes used in the screening experiments. 20250413_BSH_Final.mgf (15.12 MB): Tandem mass spectrometry (MS/MS) spectral data in Mascot Generic Format (MGF), supporting spectral interpretation, molecular networking, and characterization of bile acid conjugation products. 20250413_BSH_Final_quant.csv (87.46 MB): LC-MS/MS feature quantification table containing measured feature abundances across the BSH screening experiments, enabling comparative analysis of enzymatic activity, substrate preferences, and product formation. Together, these files provide protein sequence information, proteomics mapping results, mass spectrometry spectral data, and quantitative metabolomics measurements to support investigations of BSH functional diversity and microbial bile acid metabolism. This resource facilitates further analysis of enzyme-specific bile acid conjugation patterns, exploration of sequence–function relationships, and identification of previously uncharacterized bile acid metabolites.