Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C

著者: Johan Wallerstein, Vilhelm Ekberg, Majda Misini Ignjatović, Rohit Kumar, Octav Caldararu, Kristoffer Peterson, Sven Wernersson, Ulrika Brath, Hakon Leffler, Esko Oksanen, Derek T. Logan, Ulf J. Nilsson, Ulf Ryde, Mikael Akke - JACS Au 2021 被引用: 52

bound complex has less unfavorable solvation entropy compared to the other two complexes. Thus, the results indicate compensatory effects from ligand conformational entropy and water entropy, on the one hand, and protein conformational entropy, on the other hand. Taken together, these different contributions amount to entropy-entropy compensation among the system components involved in ligand binding to a target protein.