PREDICTION METHOD OF PROTEIN 3-DIMENTIONAL STRUCTURE USING AUTOMATICAL PEAK SEARCHING, APPARATUS AND RECORDING MEDIUM USING BY THE SAME

摘要

A method for predicting the 3D structure of protein by using the automatic vertex search, its apparatus, and a recording medium recording it are provided to improve the reliance of the vertex search. A method for predicting the 3D structure of protein by using the automatic vertex search comprises the steps of converting the spectrum result measured from the protein sample substituted with an isotope according to NMR into the script file format; receiving the input parameter value about the frequency range for the vertex search of the NMR spectrum, the grid point and the detection resonance degree if the converted script file format is parsed by a user; determining the vertex of the nitrogen of each amino acid contained in the protein and the hydrogen connected to the nitrogen according to the heteronuclear single quantum correlation (HSQC) spectrum if the input parameter is received; searching the vertex about the carbon of the protein by referring the determined nitrogen and hydrogen and by using the carbon spectrum of the adjacent amino acid; searching the vertex for the hydrogen and side chain by using the searched vertex of carbon, thereby deciding the all vertexes constituting the amino acids of the protein and producing the vertex list of the protein; and producing the output file of the vertex information of the protein according to the produced vertex list.