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. 2022 Mar 30;8(13):eabj2667. doi: 10.1126/sciadv.abj2667

Fig. 2. Substrate binding sites and binding energy.

Fig. 2.

QM/MM-optimized geometries of (A) Ala-NH2-APN, (B) Ala-Gly-APN, and (C) Ala-Gly-NMe2-APN. Red balls indicate water molecules. Dashed lines indicate electrostatic interactions. The calculated binding energies are described below the figures.