Structural investigation of selective binding dynamics for the pheromone‐binding protein 1 of the grapevine moth, Lobesia botrana
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| Publicado en: | Archives of Insect Biochemistry and Physiology (Online) vol. 101, no. 3 (Jul 2019) |
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| 022 | |a 1520-6327 | ||
| 024 | 7 | |a 10.1002/arch.21557 |2 doi | |
| 035 | |a 2233766213 | ||
| 045 | 2 | |b d20190701 |b d20190731 | |
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| 100 | 1 | |a Venthur, Herbert |u Laboratorio de Química Ecológica, Departamento de Ciencias Químicas y Recursos Naturales, Universidad de La Frontera, Temuco, Chile; Centro de Investigación Biotecnológica Aplicada al Medio Ambiente, CIBAMA, Universidad de La Frontera, Temuco, Chile | |
| 245 | 1 | |a Structural investigation of selective binding dynamics for the pheromone‐binding protein 1 of the grapevine moth, <i>Lobesia botrana</i> | |
| 260 | |b Wiley Subscription Services, Inc. |c Jul 2019 | ||
| 513 | |a Journal Article | ||
| 520 | 3 | |a The European grapevine moth, Lobesia botrana (Denis & Schiffermüller), is a serious pest in vineyards in North and South America. Mating disruption techniques have been used to control and monitor L. botrana on the basis of its sexual communication. This needs a well‐tuned olfactory system, in which it is believed that pheromone‐binding proteins (PBPs) are key players that transport pheromones in the antennae of moths. In this study, the selectivity of a PBP, named as LbotPBP1, was tested by fluorescence binding assays against 11 sex pheromone components and 6 host plant volatiles. In addition, its binding mechanism was predicted on the basis of structural analyses by molecular docking and complex and steered molecular dynamics (SMD). Our results indicate that LbotPBP1 binds selectively to sex pheromone components over certain host plant volatiles, according to both in vitro and in silico tests. Thus, chain length (14 carbon atoms) and functional groups (i.e., alcohol and ester) appear to be key features for stable binding. Likewise, residues such as Phe12, Phe36, and Phe118 could participate in unspecific binding processes, whilst Ser9, Ser56, and Trp114 could participate in the specific recognition and stabilization of sex pheromones instead of host plant volatiles. Moreover, our SMD approach supported 11‐dodecenyl acetate as the best ligand for LbotPBP1. Overall, the dynamics simulations, contact frequency analysis and SMD shed light on the binding mechanism of LbotPBP1 and could overcome the imprecision of molecular docking, supporting the in vitro binding assays. Finally, the role of LbotPBP1 in the chemical ecology of L. botrana is discussed. | |
| 653 | |a Mating disruption | ||
| 653 | |a Pheromones | ||
| 653 | |a Butterflies & moths | ||
| 653 | |a Host plants | ||
| 653 | |a Functional groups | ||
| 653 | |a Chemical communication | ||
| 653 | |a Selectivity | ||
| 653 | |a Proteins | ||
| 653 | |a Volatile compounds | ||
| 653 | |a Organic chemistry | ||
| 653 | |a Grapevines | ||
| 653 | |a Vineyards | ||
| 653 | |a Antennae | ||
| 653 | |a Frequency analysis | ||
| 653 | |a Disruption | ||
| 653 | |a Sex pheromone | ||
| 653 | |a Acetic acid | ||
| 653 | |a Molecular dynamics | ||
| 653 | |a Olfactory system | ||
| 653 | |a Selective binding | ||
| 653 | |a Communications systems | ||
| 653 | |a Molecular docking | ||
| 653 | |a Alcohols | ||
| 653 | |a Chemical ecology | ||
| 653 | |a Lobesia botrana | ||
| 653 | |a Environmental | ||
| 700 | 1 | |a Machuca, Juan |u Laboratorio de Química Ecológica, Departamento de Ciencias Químicas y Recursos Naturales, Universidad de La Frontera, Temuco, Chile; Departamento de Ciencias Químicas y Recursos Naturales, Carrera Bioquímica, Universidad de La Frontera, Temuco, Chile | |
| 700 | 1 | |a Godoy, Ricardo |u Laboratorio de Química Ecológica, Departamento de Ciencias Químicas y Recursos Naturales, Universidad de La Frontera, Temuco, Chile; Centro de Investigación Biotecnológica Aplicada al Medio Ambiente, CIBAMA, Universidad de La Frontera, Temuco, Chile | |
| 700 | 1 | |a Rubén Palma‐Millanao |u Millenium Nucleus Centre in Molecular Ecology and Evolutionary Applications in Agroecosystems, Instituto de Ciencias Biológicas, Universidad de Talca, Talca, Chile | |
| 700 | 1 | |a Jing‐Jiang Zhou |u Department of Biological Chemistry and Crop Protection, Rothamsted Research, Herts, United Kingdom; Jilin Provincial Key Laboratory of Animal Resource Conservation and Utilization, Northeast Normal University, Changchun, China | |
| 700 | 1 | |a Larama, Giovanni |u Departamento de Ingeniería Matemática, Universidad de La Frontera, Temuco, Chile; Centro de Excelencia de Modelación y Computación Científica, Universidad de La Frontera, Temuco, Chile | |
| 700 | 1 | |a Bardehle, Leonardo |u Laboratorio de Química Ecológica, Departamento de Ciencias Químicas y Recursos Naturales, Universidad de La Frontera, Temuco, Chile; Centro de Investigación Biotecnológica Aplicada al Medio Ambiente, CIBAMA, Universidad de La Frontera, Temuco, Chile | |
| 700 | 1 | |a Quiroz, Andrés |u Laboratorio de Química Ecológica, Departamento de Ciencias Químicas y Recursos Naturales, Universidad de La Frontera, Temuco, Chile; Centro de Investigación Biotecnológica Aplicada al Medio Ambiente, CIBAMA, Universidad de La Frontera, Temuco, Chile | |
| 700 | 1 | |a Ceballos, Ricardo |u Laboratorio de Ecología Química, Centro Tecnológico de Control Biológico, Instituto de Investigaciones Agropecuarias (INIA)‐Quilamapu, Chillán, Chile | |
| 700 | 1 | |a Mutis, Ana |u Laboratorio de Química Ecológica, Departamento de Ciencias Químicas y Recursos Naturales, Universidad de La Frontera, Temuco, Chile; Centro de Investigación Biotecnológica Aplicada al Medio Ambiente, CIBAMA, Universidad de La Frontera, Temuco, Chile; Centro de Excelencia de Modelación y Computación Científica, Universidad de La Frontera, Temuco, Chile | |
| 773 | 0 | |t Archives of Insect Biochemistry and Physiology (Online) |g vol. 101, no. 3 (Jul 2019) | |
| 786 | 0 | |d ProQuest |t Biological Science Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/2233766213/abstract/embedded/7BTGNMKEMPT1V9Z2?source=fedsrch |