Mechanism of the plant cytochrome P450 for herbicide resistance: a modelling study.
Plant cytochrome P450 is a key enzyme responsible for the herbicide resistance but the molecular basis of the mechanism is unclear. To understand this, four typical plant P450s and a widely resistant herbicide chlortoluron were analysed by carrying out homology modelling, molecular docking, molecular dynamics simulations and binding free energy analysis. Our results demonstrate that: (i) the putative hydrophobic residues located in the F-helix and polar residues in I-helix are critical in the herbicide resistance; (ii) the binding mode analysis and binding free energy calculation indicate that the distance between catalytic site of chlortoluron and heme of P450, as well as the binding affinity are key elements affecting the resistance for plants. In conclusion, this work provides a new insight into the interactions of plant P450s with herbicide from a molecular level, offering valuable information for the future design of novel effective herbicides which also escape from the P450 metabolism.
College of Veterinary Medicine, Northwest A&F University , Yangling, Shaanxi , China.
Qinfan
Q
Li
Yupeng
Y
Fang
Xiuxiu
X
Li
Hong
H
Zhang
Mengmeng
M
Liu
Huibin
H
Yang
Zhuo
Z
Kang
Yan
Y
Li
Yonghua
Y
Wang
D055162:Biocatalysis; D003577:Cytochrome P-450 Enzyme System / Q000378:metabolism*; D053209:Herbicide Resistance; D008958:Models, Molecular; D015394:Molecular Structure; D010671:Phenylurea Compounds / Q000737:chemistry / Q000378:metabolism*; D010944:Plants / Q000201:enzymology*; D013816:Thermodynamics
D010671:Phenylurea Compounds; D003577:Cytochrome P-450 Enzyme System; C007033:chlortoluron