FLAMEnGO: a Fuzzy Logic Approach for Methyl Group Assignment Using NOESY and Paramagnetic Relaxation Enhancement Data

Overview

Journal J Magn Reson

Publisher Elsevier

Date 2011 Dec 3

PMID 22134225

Citations 12

Authors

Fa-An Chao

Lei Shi

Larry R Masterson

Gianluigi Veglia

Affiliations

Soon will be listed here.

Abstract

Building on a recent method by Matthews and co-workers [1], we developed a new and efficient algorithm to assign methyl resonances from sparse and ambiguous NMR data. The new algorithm (FLAMEnGO: Fuzzy Logic Assignment of MEthyl GrOups) uses Monte Carlo sampling in conjunction with fuzzy logic to obtain the assignment of methyl resonances at high fidelity. Furthermore, we demonstrate that the inclusion of paramagnetic relaxation enhancement (PRE) data in the assignment strategy increases the percentage of correct assignments with sparse NOE data. Using synthetic tests and experimental data we show that this new approach provides up to ∼80% correct assignments with only 30% of methyl-methyl NOE data. In the experimental case of ubiquitin, PRE data from two spin labeled sites improve the percentage of assigned methyl groups up to ∼91%. This new strategy promises to further expand methyl group NMR spectroscopy to very large macromolecular systems.

Citing Articles

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Synthesis of C-methyl-labeled amino acids and their incorporation into proteins in mammalian cells.

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Automatic structure-based NMR methyl resonance assignment in large proteins.

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Simultaneous detection of intra- and inter-molecular paramagnetic relaxation enhancements in protein complexes.

Olivieri C, Veliparambil Subrahmanian M, Xia Y, Kim J, Porcelli F, Veglia G J Biomol NMR. 2018; 70(3):133-140.

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