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(A) The crystal structure of target enzyme, isethionate sulfite-lyase, is shown (PDB ID: 7KQ3); (B) the interactions of substrate (2-hydroxyethylsulfonic acid) with the active site residues are highlighted. The interactions of top selected hits from in-house database (C) CP1, (D) CP2, (E) CP4, (F) CP5, (G) CP8, and (H) CP9 with the active site residues are shown.
