Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules.

In this study, we compare the crystal interaction density and the interaction electrostatic potential for a model compound of loxistatin acid (E64c) with those inside cathepsin B, in solution and in vacuum. We apply QM/MM calculations and experimental quantum crystallography to show that the crystal interaction density is indeed very similar to the enzyme interaction density. Less than 0.1e are shifted between these two environments in total. However, this has non-negligible consequences for derived properties.
PMID: 33090581 [PubMed - as supplied by publisher]

Source: Chemistry - October 22, 2020 Category: Chemistry Authors: Kleemiss F, Wieduwilt EK, Hupf E, Shi MW, Stewart SG, Jayatilaka D, Turner MJ, Sugimoto K, Nishibori E, Schirmeister T, Schmidt TC, Engels B, Grabowsky S Tags: Chemistry Source Type: research