Yalcin Emine Bihter, Struzik Scott M, King Roberta S
Department of Biomedical and Pharmaceutical Sciences, College of Pharmacy, University of Rhode Island, Kingston, RI 02881, USA.
Drug Metab Lett. 2008 Aug;2(3):198-204. doi: 10.2174/187231208785425755.
We used protein-ligand docking and minimization to identify celecoxib as an allosteric modulator of SULT2A1-catalyzed estradiol sulfonation. Subsequent to celecoxib docking and complex minimization, conformational changes in SULT2A1 allowed estradiol docking to an alternative binding region with predicted preference for 17beta-OH-E(2) sulfonation over 3-OH-E(2) sulfonation.
我们使用蛋白质-配体对接和最小化方法来确定塞来昔布是磺基转移酶2A1(SULT2A1)催化雌二醇磺化的变构调节剂。在塞来昔布对接和复合物最小化之后,SULT2A1的构象变化使雌二醇能够对接至另一个结合区域,预测该区域对17β-羟基雌二醇(17β-OH-E(2))磺化的偏好高于3-羟基雌二醇(3-OH-E(2))磺化。