METHOD FOR PREDICTING ENZYME REACTION IN USE OF NON-NATURAL SUBSTRATE, AND METHOD FOR SELECTING NON-NATURAL SUBSTRATE USED FOR ENZYME REACTION

PROBLEM TO BE SOLVED: To provide a method for predicting an enzyme reaction when using a non-natural substrate without performing an enzyme reaction actually, and to provide a method for selecting a non-natural substrate used for an enzyme reaction using the method.SOLUTION: There is provided a method for predicting an enzyme reaction when using a non-natural substrate, based on the position of an active center atom existing in a natural substrate contained in a complex when simulating the complex of an enzyme and the natural substrate by docking simulation, and on the position of an active center atom existing in the non-natural substrate contained in the complex when simulating the complex of the enzyme and the non-natural substrate by the docking simulation. 【課題】実際に酵素反応を行うことなく、非天然基質を用いた際の酵素反応を予測する方法、及び該方法を用いた酵素反応に用いる非天然基質を選択する方法を提供する。【解決手段】ドッキングシミュレーションにより酵素と天然基質の複合体をシミュレートした際の該複合体に含まれる天然基質中に存在する活性中心原子の位置と、ドッキングシミュレーションにより酵素と非天然基質の複合体をシミュレートした際の該複合体に含まれる非天然基質中に存在する活性中心原子の位置とに基づいて、非天然基質を用いた際の酵素反応を予測する方法に関する。【選択図】図２