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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Veröffentlicht in:	PLoS computational biology 2014-10, Vol.10 (10), p.e1003874
Hauptverfasser:	Tian, Bo-Xue, Wallrapp, Frank H, Holiday, Gemma L, Chow, Jeng-Yeong, Babbitt, Patricia C, Poulter, C Dale, Jacobson, Matthew P
Format:	Artikel
Sprache:	eng
Schlagworte:	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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Beschreibung
Zusammenfassung:	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