Multiple Reaction Pathways in the Morphinone Reductase-Catalyzed Hydride Transfer Reaction.

ABSTRACT: Morphinone reductase (MR) is an important model system for studying the contribution of protein motions to H-transfer reactions. In this research, we used quantum mechanical/molecular mechanics (QM/MM) simulation together with transition path sampling (TPS) simulation to study two important topics of current research on MR: the existence of multiple catalytic reaction pathways and the involvement of fast protein motions in the catalytic process. We have discovered two reaction pathways for the wild type and three reaction pathways for the N189A mutant. With the committor distribution analysis method, we found reaction coordinates for all five reaction pathways. Only one wild-type reaction pathway has a rate-promoting vibration from His186, while all of the other four pathways do not involv

SUBMITTER: Chen X 

PROVIDER: S-EPMC7496013 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature