期刊
JOURNAL OF BIOMOLECULAR NMR
卷 41, 期 3, 页码 179-189出版社
SPRINGER
DOI: 10.1007/s10858-008-9249-z
关键词
paramagnetic NMR; pseudocontact shift; magnetic susceptibility tensor; software; program; unique tensor representation
Pseudocontact shift (PCS) effects induced by a paramagnetic lanthanide bound to a protein have become increasingly popular in NMR spectroscopy as they yield a complementary set of orientational and long-range structural restraints. PCS are a manifestation of the chi-tensor anisotropy, the Delta chi-tensor, which in turn can be determined from the PCS. Once the Delta chi-tensor has been determined, PCS become powerful long-range restraints for the study of protein structure and protein-ligand complexes. Here we present the newly developed package Numbat (New User-friendly Method Built for Automatic Delta chi-Tensor determination). With a Graphical User Interface (GUI) that allows a high degree of interactivity, Numbat is specifically designed for the computation of the complete set of Delta chi-tensor parameters (inclu(d)ing shape, location and orientation with respect to the protein) from a set of experimentally measured PCS and the protein structure coordinates. Use of the program for Linux and Windows operating systems is illustrated by building a model of the complex between the E. coli DNA polymerase III subunits epsilon 186 and theta using PCS.
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