Coordinates of the 18-hydroxy-carlactonoic acid docking model in PAP-bound sorghum sulfotransferase LGS1

This dataset contains the atomic coordinates of a PAP-based docking model of 18-hydroxy-carlactonoic acid (18-OH-CLA) in sorghum sulfotransferase LGS1. The model was generated by docking 18-OH-CLA into the experimentally determined PAP-bound LGS1 crystal structure (Protein Data Bank accession code 22GA) using the ASEDock module in MOE, followed by energy minimization with the enzyme heavy-atom coordinates kept fixed. The dataset includes one file: Sorghum_LGS1_PAP_18OHCLA_docking_model.pdb.
This model was used for structural interpretation of possible acceptor accommodation in the PAP-defined active-site geometry and should be regarded as a structurally restrained working hypothesis rather than as direct experimental evidence of an acceptor-bound state.