Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach

• Main Authors: Tian B.-X., Wallrapp F.H., Holiday G.L., Chow J.-Y., Babbitt P.C., Poulter C.D., Jacobson M.P.
• Other Authors: BIOCHEMISTRY
• Format: Article
• Published: 2019
• Subjects: triterpenoid; triterpenoid synthase; unclassified drug; isomerase; mutase; pinene cyclase I; squalene-hopene cyclase; terpene; transferase; amino acid sequence; Article; binding affinity; binding site; catalysis; comparative study; crystal structure; enzyme activity; enzyme binding; enzyme specificity; enzyme structure; mathematical computing; measurement accuracy; molecular docking; molecular mechanics; mutagenesis; prediction; protein function; biology; chemistry; metabolism; protein engineering; Alkyl and Aryl Transferases; Computational Biology; Intramolecular Lyases; Intramolecular Transferases; Molecular Docking Simulation; Protein Engineering; Terpenes
• Online Access: https://scholarbank.nus.edu.sg/handle/10635/161945
• Institution: National University of Singapore

10.1371/journal.pcbi.1003874