Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach

Terpenoid synthases construct the carbon skeletons of tens of thousands of natural products. To predict functions and specificity of triterpenoid synthases, a mechanism-based, multi-intermediate docking approach is proposed. In addition to enzyme function prediction, other potential applications of...

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Autores principales: Tian, Bo-Xue, Wallrapp, Frank H., Holiday, Gemma L., Chow, Jeng-Yeong, Babbitt, Patricia C., Poulter, C. Dale, Jacobson, Matthew P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2014
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4191879/
https://www.ncbi.nlm.nih.gov/pubmed/25299649
http://dx.doi.org/10.1371/journal.pcbi.1003874
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author Tian, Bo-Xue
Wallrapp, Frank H.
Holiday, Gemma L.
Chow, Jeng-Yeong
Babbitt, Patricia C.
Poulter, C. Dale
Jacobson, Matthew P.
author_facet Tian, Bo-Xue
Wallrapp, Frank H.
Holiday, Gemma L.
Chow, Jeng-Yeong
Babbitt, Patricia C.
Poulter, C. Dale
Jacobson, Matthew P.
author_sort Tian, Bo-Xue
collection PubMed
description Terpenoid synthases construct the carbon skeletons of tens of thousands of natural products. To predict functions and specificity of triterpenoid synthases, a mechanism-based, multi-intermediate docking approach is proposed. In addition to enzyme function prediction, other potential applications of the current approach, such as enzyme mechanistic studies and enzyme redesign by mutagenesis, are discussed.
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spelling pubmed-41918792014-10-14 Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach Tian, Bo-Xue Wallrapp, Frank H. Holiday, Gemma L. Chow, Jeng-Yeong Babbitt, Patricia C. Poulter, C. Dale Jacobson, Matthew P. PLoS Comput Biol Research Article Terpenoid synthases construct the carbon skeletons of tens of thousands of natural products. To predict functions and specificity of triterpenoid synthases, a mechanism-based, multi-intermediate docking approach is proposed. In addition to enzyme function prediction, other potential applications of the current approach, such as enzyme mechanistic studies and enzyme redesign by mutagenesis, are discussed. Public Library of Science 2014-10-09 /pmc/articles/PMC4191879/ /pubmed/25299649 http://dx.doi.org/10.1371/journal.pcbi.1003874 Text en © 2014 Tian et al http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.
spellingShingle Research Article
Tian, Bo-Xue
Wallrapp, Frank H.
Holiday, Gemma L.
Chow, Jeng-Yeong
Babbitt, Patricia C.
Poulter, C. Dale
Jacobson, Matthew P.
Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach
title Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach
title_full Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach
title_fullStr Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach
title_full_unstemmed Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach
title_short Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach
title_sort predicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4191879/
https://www.ncbi.nlm.nih.gov/pubmed/25299649
http://dx.doi.org/10.1371/journal.pcbi.1003874
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