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. Author manuscript; available in PMC: 2020 Mar 6.
Published in final edited form as: ChemCatChem. 2019 Jan 15;11(5):1425–1430. doi: 10.1002/cctc.201801994

Figure 3.

Figure 3.

Docking of leflunomide into AlleyCat and AlleyCat2. (A) Ligand docking into AlleyCat shows that isoxazole group of leflunomide is positioned away from Glu92, which serves as the base for Kemp elimination. The abstracted proton (H5) for this reaction is 8.3 Å away from the catalytic residue. (B) Model of the more active AlleyCat2 shows the proximity (2.5 Å) of H5 to Glu92, which allows Kemp elimination to proceed. Hydrogen bonding interactions (black) may play a role in stabilizing and positioning the ligand.