Article
Molecular Dynamics Unveils Multiple-Site Binding of Inhibitors with Reduced Activity on the Surface of Dihydrofolate Reductase.
Journal of the American Chemical Society - 23 Oct 2024
Araki Mitsugu, Ekimoto Toru, Takemura Kazuhiro, Matsumoto Shigeyuki, Tamura Yunoshin, Kokubo Hironori, Bekker Gert-Jan, Yamane Tsutomu, Isaka Yuta, Sagae Yukari, Kamiya Narutoshi, Ikeguchi Mitsunori, Okuno Yasushi
Abstract excerpt
The sensitivity to protein inhibitors is altered by modifications or protein mutations, as represented by drug resistance. The mode of stable drug binding to the protein pocket has been experimentally clarified. However, the nature of the binding of inhibitors with reduced sensitivity remains unclear at the atomic level. In this study, we analyzed the thermodynamics and kinetics of inhibitor binding to the...
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