A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase.
Calculated using a QM/MM method, the free energy profile for the conversion of 4-chlorobenzoate to 4-hydroxybenzoate catalyzed by 4-chlorobenzoyl-CoA dehalogenase indicates the existence of a stable Meisenheimer complex.
Xu
Dingguo
D
Department of Chemistry, University of New Mexico, Albuquerque, NM 87131, USA.
Guo
Hua
H
Gao
Jiali
J
Cui
Qiang
Q
D002384:Catalysis; D002723:Chlorobenzoates / Q000737:chemistry; D006867:Hydrolases / Q000737:chemistry / Q000378:metabolism*; D015394:Molecular Structure; D010226:Parabens / Q000737:chemistry; D011789:Quantum Theory
D002723:Chlorobenzoates; D010226:Parabens; D006867:Hydrolases; C084333:4-chlorobenzoyl coenzyme A dehalogenase; C040768:4-chlorobenzoic acid; C038193:4-hydroxybenzoic acid