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QM/MM study of the reaction mechanism of Cl-cis,cis-muconate with muconate lactonizing enzyme.

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.

journal_name

Bioorg Chem

journal_title

Bioorganic chemistry

authors

Zhu L,Tang X,Li Y,Zhang R,Wang J,Zhang Q,Wang W

doi

10.1016/j.bioorg.2018.05.007

subject

Has Abstract

pub_date

2018-10-01 00:00:00

pages

453-460

eissn

0045-2068

issn

1090-2120

pii

S0045-2068(18)30220-7

journal_volume

80

pub_type

杂志文章

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