Magnetic resonance spectroscopy correlation with histological analysis in gliomas and structure determination of a hypothetical protein

Abstract

Identification of brain metabolites was achieved by combining 2D COSY and HSQC spectra and significant differences between two human samples were observed. The absolute amounts of major metabolites in 20 samples were calculated based on 1D HRMAS 1H MRS with a Matlab program. The results demonstrate that it is possible to differentiate brain tumors by analyzing its metabolites using NMR spectroscopy. Nearly complete backbone and aliphatic side chain assignments of a hypothetical protein ec314 were obtained using a number of 3D NMR triple-resonance experiments. Secondary structure was predicted using chemical shift index and short- and medium-range NOEs, and the three-dimensional structure of protein ec314 was calculated using NOE restraints, hydrogen bond restraints and dihedral angle restraints. The final structure shows that ec314 is composed of 3 helices and is similar to C-terminal domain of the escherichia coli RecA.