Water Mediated Ligand Functional Group Cooperativity: The Contribution of a Methyl Group to Binding Affinity is Enhanced by a COO–Group Through Changes in the …
…, H Tan, J Kong, D Hangauer
文献索引：Nasief, Nader N.; Tan, Hongwei; Kong, Jing; Hangauer, David Journal of Medicinal Chemistry, 2012 , vol. 55, # 19 p. 8283 - 8302
Ligand functional groups can modulate the contributions of one another to the ligand– protein binding thermodynamics, producing either positive or negative cooperativity. Data presented for four thermolysin phosphonamidate inhibitors demonstrate that the differential binding free energy and enthalpy caused by replacement of a H with a Me group, which binds in the well-hydrated S2′ pocket, are more favorable in presence of a ligand ...
