Theoretical and experimental studies of biotin analogues that bind almost as tightly to streptavidin as biotin

…, RJ Radmer, B Kuhn, PA Kollman, J Yang…

文献索引：Dixon, Richard W.; Radmer, Randall J.; Kuhn, Bernd; Kollman, Peter A.; Yang, Jaemoon; Raposo, Cesar; Wilcox, Craig S.; Klumb, Lisa A.; Stayton, Patrick S.; Behnke, Craig; Le Trong, Isolde; Stenkamp, Ronald Journal of Organic Chemistry, 2002 , vol. 67, # 6 p. 1827 - 1837

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被引用次数: 37

摘要

We have used a newly developed qualitative computational approach, PROFEC (Pictorial Representation of Free Energy Changes), to visualize the areas of the ligand biotin where modifications of its structure might lead to tighter binding to the protein streptavidin. The PROFEC analysis, which includes protein flexibility and ligand solvation/desolvation, led to the suggestion that the pro-9 R hydrogen atom of biotin, which is in α-position to the CO2- ...