title: Predicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach.
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.
authors.affiliation: 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.
authors.forename: Bo-Xue
authors.initials: BX
authors.lastname: Tian
authors.affiliation: 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.
authors.forename: Frank H
authors.initials: FH
authors.lastname: Wallrapp
authors.affiliation: 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.
authors.forename: Gemma L
authors.initials: GL
authors.lastname: Holiday
authors.affiliation: Department of Chemistry, University of Utah, Salt Lake City, Utah, United States of America.
authors.forename: Jeng-Yeong
authors.initials: JY
authors.lastname: Chow
authors.affiliation: 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.
authors.forename: Patricia C
authors.initials: PC
authors.lastname: Babbitt
authors.affiliation: Department of Chemistry, University of Utah, Salt Lake City, Utah, United States of America.
authors.forename: C Dale
authors.initials: CD
authors.lastname: Poulter
authors.affiliation: 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.
authors.forename: Matthew P
authors.initials: MP
authors.lastname: Jacobson
mesh_terms: D019883:Alkyl and Aryl Transferases / Q000737:chemistry* / Q000378:metabolism*; D019295:Computational Biology; D019753:Intramolecular Lyases; D019751:Intramolecular Transferases; D062105:Molecular Docking Simulation; D015202:Protein Engineering; D013729:Terpenes / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D013729:Terpenes; D019883:Alkyl and Aryl Transferases; D019751:Intramolecular Transferases; C066630:squalene-hopene cyclase; D019753:Intramolecular Lyases; C040265:pinene cyclase I