| 摘要 |
It is intended to provide a method of accurately constructing the three-dimensional structure of an arbitrary protein. This method comprises selecting the normal vibration of a referential protein in the displacement direction, regarding the three-dimensional structure specified by the coordinates with displaced atomic coordinates as an induced-fit type referential protein, and thus constructing the three-dimensional structure of a target protein having an unknown three-dimensional structure. Thus, the three-dimensional structure of the target protein involving the normal mode of vibration (i.e., induced-fit) can be accurately constructed. This method makes it possible to accurately construct the structure of a protein more closely similar to the true structure, in particular, in the vicinity of a bond to a ligand. Therefore, this method is highly useful in, for example, designing molecules in the fields of medicine, agriculture, pharmacy, etc. |
