PREDICTION METHOD OF A 3D STRUCTURE OF A TRANSMEMBRANE PROTEIN

摘要

The present invention relates to a method for predicting the three-dimensional (3D) structure of a multiple a-helical transmembrane (TM) protein or a portion thereof having multiple helical TM helices, whereby each helical region is represented as a (2D) dial, and the weighted hydrophobicity moment of each (2D) dial is calculated. Closed packing geometries are constructed in which the dials are ordered according to predetermined topologies. For each closed packing geometry, each dial is rotated around its axis so that the weighted hydrophobicity moment faces out from the packing geometry. Each rotated (2D) closed packing geometry is expanded into a corresponding reduced (3D) representation, and the reduced (3D) representation with the lowest total energy is determined. Further provided by the present invention is a computer based system, a computer program storage device readable by machine and a computer program product for the execution of the method of the invention.