Lodola Alessio, Mor Marco, Zurek Jolanta, Tarzia Giorgio, Piomelli Daniele, Harvey Jeremy N, Mulholland Adrian J
Biophys J. 2007 Jan 15;92(2):L20-2. doi: 10.1529/biophysj.106.098434. Epub 2006 Nov 10.
Quantum mechanics/molecular mechanics and molecular dynamics simulations of fatty acid amide hydrolase show that reaction (amide hydrolysis) occurs via a distinct, high energy conformation. This unusual finding has important implications for fatty acid amide hydrolase, a key enzyme in the endocannabinoid system. These results demonstrate the importance of structural fluctuations and the need to include them in the modeling of enzyme reactions. They also show that approaches based simply on studying enzyme-substrate complexes can be misleading for understanding biochemical reactivity.
脂肪酸酰胺水解酶的量子力学/分子力学及分子动力学模拟表明，反应（酰胺水解）通过一种独特的高能构象发生。这一不同寻常的发现对脂肪酸酰胺水解酶具有重要意义，脂肪酸酰胺水解酶是内源性大麻素系统中的关键酶。这些结果证明了结构波动的重要性以及在酶反应建模中纳入结构波动的必要性。它们还表明，单纯基于研究酶 - 底物复合物的方法对于理解生化反应活性可能会产生误导。
