Elucidating the molecular determinants for binding modes of a third-generation HIV-1 integrase strand transfer inhibitor: Importance of side chain and solvent reorganization
Q. Sun, A. Biswas, D. Lyumkis, R. Levy, N. Deng
This study identifies molecular determinants of binding modes for a third-generation HIV-1 integrase inhibitor, showing that side chain and solvent reorganization, along with conformational entropy, influence ligand binding preferences in closely related viral intasomes.
bioRxiv · Nov 29, 2023 · PreprintBiophysics