Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations
Yuzhuang Fu, Yuwei Zhang, Fangfang Fan, Binju Wang, Zexing Cao
Abstract
umbrella sampling, both thermodynamically and dynamically. The side-chain residues Phe132, Leu271 and Tyr309 play the gate-switching role to manipulate substrate delivery and product release. In comparison with the DON-enzyme system, the degraded product of DIN is more easily released from the active site. These new findings will contribute to the comprehensive understanding of the enzymatic degradation of toxic organophosphorus compounds by PTE.
Topics & Concepts
ChemistryNucleophileHydrolysisDegradation (telecommunications)Active siteCatalysisLeaving groupUmbrella samplingReaction mechanismComputational chemistryMolecular dynamicsOrganic chemistryTelecommunicationsComputer sciencePesticide and Herbicide Environmental StudiesPharmaceutical and Antibiotic Environmental ImpactsEnvironmental Toxicology and Ecotoxicology