Metals are essential for the structure and function of many proteins and nucleic acids. The geometrical arrangement of the atoms that coordinate a metal in a biological macromolecule is an important determinant of the specificity and role of that metal. At present, however, this information can be retrieved only from the literature, which sometimes contains an improper or incorrect description of the geometry, and often lacks it altogether. Thus, we developed FindGeo to quickly and easily determine the coordination geometry of selected, or all, metals in a given structure. FindGeo works by superimposing the metal-coordinating atoms in the input structure to a library of templates with alternative ideal geometries, which are ranked by RMSD to identify the best geometry assignment.

FindGeo: a tool for determining metal coordination geometry / C. Andreini; G. Cavallaro; S. Lorenzini. - In: BIOINFORMATICS. - ISSN 1367-4803. - STAMPA. - 28:(2012), pp. 1658-1660. [10.1093/bioinformatics/bts246]

FindGeo: a tool for determining metal coordination geometry.

ANDREINI, CLAUDIA;CAVALLARO, GABRIELE;LORENZINI, SERENA
2012

Abstract

Metals are essential for the structure and function of many proteins and nucleic acids. The geometrical arrangement of the atoms that coordinate a metal in a biological macromolecule is an important determinant of the specificity and role of that metal. At present, however, this information can be retrieved only from the literature, which sometimes contains an improper or incorrect description of the geometry, and often lacks it altogether. Thus, we developed FindGeo to quickly and easily determine the coordination geometry of selected, or all, metals in a given structure. FindGeo works by superimposing the metal-coordinating atoms in the input structure to a library of templates with alternative ideal geometries, which are ranked by RMSD to identify the best geometry assignment.
2012
28
1658
1660
C. Andreini; G. Cavallaro; S. Lorenzini
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/777957
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