Tian Bo-Xue, Wallrapp Frank H, Holiday Gemma L, Chow Jeng-Yeong, Babbitt Patricia C, Poulter C Dale, Jacobson Matthew P
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.
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.
PLoS Comput Biol. 2014 Oct 9;10(10):e1003874. doi: 10.1371/journal.pcbi.1003874. eCollection 2014 Oct.
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.
萜类合酶构建了成千上万种天然产物的碳骨架。为了预测三萜类合酶的功能和特异性，本文提出了一种基于机制的多中间体对接方法。除了酶功能预测外，还讨论了当前方法的其他潜在应用，如酶机制研究和通过诱变进行酶的重新设计。
