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. 2020 May 14;5(20):11605–11617. doi: 10.1021/acsomega.0c00835

Figure 6.

Figure 6

Orbital interactions in the protease catalytic site. (A,B) Two n → π* interactions occur within KVS-1TI between two lone electron pairs of the negatively charged oxygen and an antibonding π* orbital of the nearby carbonyl group. (C) An n → σ* interaction between the protonated tetrahedral intermediate hydroxyl and Asp25′ hydroxyl, signifying a strong hydrogen bond formation.