Abstract
15-hydroxyprostaglandin dehydrogenase (15-PGDH) is a prostaglandin metabolizing enzyme that oxidizes the hydroxyl group at carbon 15 (C15). The aim of the present work is to propose the main amino acids that catalyze the reaction through studying the intermolecular interaction between the ligand and the enzyme inside the active site using molecular dynamics simulation (MD). Therefore, MD simulations for two 15-PGDH systems bound with a substrate (PGE2) or an inhibitor (compound 4) were performed to investigate the importance of ligand interaction on the behavior of amino acids in the active site. Findings from this work proposed the amino acids: Tyr151, Gln148 & Asn95 to act as a catalytic triad for the reaction as hydrogen bond interactions, dihedral rotation analysis and MM-GBSA free energy calculations revealed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.