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PLoS Comput Biol. 2014 Oct 9;10(10):e1003874. doi: 10.1371/journal.pcbi.1003874. eCollection 2014 Oct.

Predicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach.

Author information

1
Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, San Francisco, California, United States of America; California Institute for Quantitative Biomedical Research, University of California, San Francisco, San Francisco, California, United States of America.
2
California Institute for Quantitative Biomedical Research, University of California, San Francisco, San Francisco, California, United States of America; Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, San Francisco, California, United States of America.
3
Department of Chemistry, University of Utah, Salt Lake City, Utah, United States of America.

Abstract

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.

PMID:
25299649
PMCID:
PMC4191879
DOI:
10.1371/journal.pcbi.1003874
[Indexed for MEDLINE]
Free PMC Article

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