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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Bibliographic Details
Published in:PLoS computational biology 2014-10, Vol.10 (10), p.e1003874
Main Authors: Tian, Bo-Xue, Wallrapp, Frank H, Holiday, Gemma L, Chow, Jeng-Yeong, Babbitt, Patricia C, Poulter, C Dale, Jacobson, Matthew P
Format: Article
Language:English
Subjects:
Alkyl and Aryl Transferases - chemistry
Alkyl and Aryl Transferases - metabolism
Analysis
Bioinformatics
Biology and Life Sciences
Biosynthesis
Carbon
Computational Biology
Enzymes
Experiments
Intramolecular Lyases
Intramolecular Transferases
Molecular Docking Simulation
Natural products
Physiological aspects
Protein Engineering
Proteins
Quantum physics
Research and Analysis Methods
Structure
Terpenes - chemistry
Terpenes - metabolism
Terpenoids
Transferases
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Summary: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.
ISSN:1553-7358
1553-734X
1553-7358
DOI:10.1371/journal.pcbi.1003874