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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Published in:PLoS Computational Biology 2014, Vol.10 (10)
Main Authors: Tian, Bo-Xue, Wallrapp, Frank H, Holiday, Gemma L, Chow, Jeng-Yeong, Babbitt, Patricia C, Poulter, C. Dale, Jacobson, Matthew P
Format: Report
Language:English
Subjects:
Analysis
Physiological aspects
Structure
Terpenoids
Transferases
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container_title PLoS Computational Biology
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creator Tian, Bo-Xue
Wallrapp, Frank H
Holiday, Gemma L
Chow, Jeng-Yeong
Babbitt, Patricia C
Poulter, C. Dale
Jacobson, Matthew P
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.
doi_str_mv 10.1371/journal.pcbi.1003874
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subjects Analysis
Physiological aspects
Structure
Terpenoids
Transferases
title Predicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach
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