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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 2014-10, Vol.10 (10), p.e1003874 |
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| Main Authors: | , , , , , , |
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| cites | cdi_FETCH-LOGICAL-c605t-e47cb9d2d9e84033e33ae4e1cff3afff87eb2be4bf69e1b3517038fec280e2f93 |
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| container_issue | 10 |
| container_start_page | e1003874 |
| 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 |
| format | article |
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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 credited: Tian B-X, Wallrapp FH, Holiday GL, Chow J-Y, Babbitt PC, Poulter CD, et al. (2014) Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach. 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To predict functions and specificity of triterpenoid synthases, a mechanism-based, multi-intermediate docking approach is proposed. 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| source | Publicly Available Content (ProQuest); PubMed Central |
| 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 |
| title | Predicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach |
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