title: Study on the enantioselectivity inhibition mechanism of acetyl-coenzyme A carboxylase toward haloxyfop by homology modeling and MM-PBSA analysis.
abstract: Acetyl-coenzyme A carboxylase (ACCase) has been identified as one of the most important targets of herbicide Aryloxyphenoxypropionates (APPs). ACCase shows different enantioselectivity toward APPs, and only (R)-enantiomers of APPs have the herbicidal activity. In order to deeply understand the enantioselective recognition mechanism of ACCase, (R)-haloxyfop, which is a typical commercial herbicide from APPs, is selected and the relative binding free energy between ACCase and (R)-haloxyfop is investigated and compared with that between ACCase and (S)-haloxyfop by homology modeling and molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) method. Further free energy analysis reveals that the preference of ACCase toward (R)-haloxyfop is mainly driven by Van der Waals interaction. The analysis of the interaction between the active site residues of ACCase CT domain and (R)-haloxyfop shows the van der Waals interactions have a close relationship with the addition effect of each residue. An understanding of the enantioselective recognition mechanism between ACCase and haloxyfop is desirable to discover novel chiral herbicides.
authors.affiliation: Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, Jilin University, Changchun, 130012, People's Republic of China.
authors.forename: Jin
authors.initials: J
authors.lastname: Tao
authors.forename: Guirong
authors.initials: G
authors.lastname: Zhang
authors.forename: Aijun
authors.initials: A
authors.lastname: Zhang
authors.forename: Liangyu
authors.initials: L
authors.lastname: Zheng
authors.forename: Shugui
authors.initials: S
authors.lastname: Cao
mesh_terms: D000103:Acetyl-CoA Carboxylase / Q000037:antagonists & inhibitors / Q000737:chemistry*; D000595:Amino Acid Sequence; D017124:Conserved Sequence; D006540:Herbicides / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D010940:Plant Proteins / Q000737:chemistry*; D006109:Poaceae / Q000201:enzymology; D016012:Poisson Distribution; D017434:Protein Structure, Tertiary; D011725:Pyridines / Q000737:chemistry*; D013237:Stereoisomerism; D040681:Structural Homology, Protein; D013816:Thermodynamics
chemical_list: D006540:Herbicides; D010940:Plant Proteins; D011725:Pyridines; C054176:haloxyfop; D000103:Acetyl-CoA Carboxylase