{Reference Type}: Journal Article
{Title}: QM/MM study of the reaction mechanism of Cl-cis,cis-muconate with muconate lactonizing enzyme.
{Author}: Zhu L;Tang X;Li Y;Zhang R;Wang J;Zhang Q;Wang W;
{Journal}: Bioorg Chem
{Volume}: 80
{Issue}: 0
{Year}: 10 2018
{Factor}: 5.307
{DOI}: 10.1016/j.bioorg.2018.05.007
{Abstract}: The lactonization process of Cl-cis,cis-muconate catalyzed by anti-muconate lactonizing enzyme (anti-MLE) was studied theoretically with the aid of a combined quantum mechanics/molecular mechanics (QM/MM) approach. Two elementary processes steps involved in the lactanization process were investigated. The calculated energy barriers agree well with the experimental values. The present work provided the explicit structures of the enolate anion intermediates. The electrostatic influence analysis highlighted residues Arg51, Gln294 and TIP383 for the MLE-Cl-2 system and the residue Asn193 for the MLE-Cl-4 system as the possible mutation targets for rational design of anti-MLE in future enzyme modification.