Water envelope has a critical impact on the design of protein–protein interaction inhibitors
2020
Ratkova, Ekaterina L. | Dawidowski, Maciej | Napolitano, Valeria | Dubin, Grzegorz | Fino, Roberto | Ostertag, Michael S. | Sattler, Michael | Popowicz, Grzegorz | Tetko, Igor V.
We show that a water envelope network plays a critical role in protein–protein interactions (PPI). The potency of a PPI inhibitor is modulated by orders of magnitude on manipulation of the solvent envelope alone. The structure–activity relationship of PEX14 inhibitors was analyzed as an example using in silico and X-ray data.
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