ThuliumV1, Main, Exploration, bibRecord, 000714

Protein Structure Determination from Pseudocontact Shifts Using ROSETTA

Identifieur interne : 000714 ( Main/Exploration ); précédent : 000713; suivant : 000715

Protein Structure Determination from Pseudocontact Shifts Using ROSETTA

Auteurs : Christophe Schmitz [Australie] ; Robert Vernon [États-Unis] ; Gottfried Otting [Australie] ; David Baker [États-Unis] ; Thomas Huber [Australie]

Source :

Journal of molecular biology [ 0022-2836 ] ; 2012.

RBID : PMC:3638895

Abstract

Paramagnetic metal ions generate pseudocontact shifts (PCSs) in nuclear magnetic resonance spectra that are manifested as easily measurable changes in chemical shifts. Metals can be incorporated into proteins through metal binding tags, and PCS data constitute powerful long-range restraints on the positions of nuclear spins relative to the coordinate system of the magnetic susceptibility anisotropy tensor (Δχ-tensor) of the metal ion. We show that three-dimensional structures of proteins can reliably be determined using PCS data from a single metal binding site combined with backbone chemical shifts. The program PCS-ROSETTA automatically determines the Δχ-tensor and metal position from the PCS data during the structure calculations, without any prior knowledge of the protein structure. The program can determine structures accurately for proteins of up to 150 residues, offering a powerful new approach to protein structure determination that relies exclusively on readily measurable backbone chemical shifts and easily discriminates between correctly and incorrectly folded conformations.

Url:

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3638895

DOI: 10.1016/j.jmb.2011.12.056
PubMed: 22285518
PubMed Central: 3638895

Affiliations:

Le document en format XML

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<front><div type="abstract" xml:lang="en"><p id="P1">Paramagnetic metal ions generate pseudocontact shifts (PCSs) in nuclear magnetic resonance spectra that are manifested as easily measurable changes in chemical shifts. Metals can be incorporated into proteins through metal binding tags, and PCS data constitute powerful long-range restraints on the positions of nuclear spins relative to the coordinate system of the magnetic susceptibility anisotropy tensor (Δ<italic>χ</italic>
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-tensor and metal position from the PCS data during the structure calculations, without any prior knowledge of the protein structure. The program can determine structures accurately for proteins of up to 150 residues, offering a powerful new approach to protein structure determination that relies exclusively on readily measurable backbone chemical shifts and easily discriminates between correctly and incorrectly folded conformations.</p>
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Protein Structure Determination from Pseudocontact Shifts Using ROSETTA

Protein Structure Determination from Pseudocontact Shifts Using ROSETTA

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