Structural models and comparative analyses of the reductive dehalogenase from Desulforhopalus singaporensis

This dataset accompanies the manuscript entitled "Organohalide respiration by a formatotrophic sulfate reducer, Desulforhopalus singaporensis" by Zhang, Atashgahi, Bosma and Smidt. The dataset contains computational results supporting the structural characterization and comparative analysis of the predicted respiratory reductive dehalogenase (RdhA) from Desulforhopalus singaporensis. The deposited archive includes: Predicted structural models of D. singaporensis RdhA and reference PceA models generated using Boltz-2. Ligand-transferred structural models based on experimentally determined PceA complexes. Protein sequence alignments and structural comparison results. Foldseek-based comparisons and structural similarity analyses. Candidate substrate-binding pocket residue annotations and comparisons with characterized reductive dehalogenases. These computational data support the analysis of RdhA structural relationships, candidate substrate-recognition residues and differences in structural similarity among marine reductive dehalogenases. The predicted structures and transferred ligand poses are computational models and have not been experimentally validated as structures of D. singaporensis RdhA–substrate complexes.