Replication Data for: "Structure-based modeling reveals molecular basis for CYP153A6’s novel activity toward toluene derivatives"

The dataset first includes the homology model of CYP153A6, which describes the three-dimensional architecture of the enzyme based on a structurally related template from the cytochrome P450 family. This model represents the reference structure used throughout the computational analyses and served as the receptor for all subsequent molecular docking simulations. In addition to the homology model, the dataset contains the docking pose files of the different toluene derivatives in complex with CYP153A6. Each file represents a specific protein–ligand pair and contains the binding configuration selected as the most representative according to the applied docking procedures and scoring criteria. These structures provide an atomistic description of the interactions between the enzyme active site and the ligands, enabling the analysis of the structural determinants underlying molecular recognition. All files are provided in PDB (Protein Data Bank) format, a widely used plain-text standard for the representation of three-dimensional biomolecular structures. The files can be opened and analyzed using common molecular visualization and modeling tools (such as PyMOL, Chimera/ChimeraX, VMD, MOE, or Maestro), allowing detailed inspection of protein geometry, ligand positioning, and key interactions within the binding site. Taken together, these data constitute the structural basis of the analyses reported in the associated study and can be reused as a starting point for further docking, molecular dynamics simulations, or structure-based design of new ligands targeting CYP153A6.