Molecular Characterization and In Silico Analysis of the Pheromone-Binding Protein of the European Grapevine Moth Lobesia botrana (Denis &amp; Schiffermüller) (Lepidoptera, Tortricidae)

Mutis, Ana; Palma, Rubén; Venthur, Herbert; Iturriaga-Vásquez, Patricio; Faundez-Parraguez, Manuel; Mella-Herrera, Rodrigo A.; Kontodimas, D. C.; Lobos, Christian A.; Quiróz, Andrés

doi:10.1007/s13744-014-0212-2

Cited by 6 publications

(6 citation statements)

References 61 publications

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“…Our previous study identified an acetate‐binding site in LbotPBP1 through molecular modeling methods (Mutis et al, ). These results suggested a globular structure for LbotPBP1 with six α‐helices and three disulfide bridges as key features of classic OBPs.…”

Section: Resultsmentioning

confidence: 99%

“…The above approach has supported L. botrana as a good target of research at not only the behavioral level but also at the molecular level. Thus, recent studies have reported the presence of a PBP in the antennae of L. botrana (LbotPBP1; Mutis et al, ), and significant expression in male antennae was further corroborated by antennal transcriptome and qRT‐PCR experiments (Rojas et al, ).…”

Section: Introductionmentioning

confidence: 85%

“…A homology and refined structural model of LbotPBP1 that was obtained in our previous study (Mutis et al, ), was used as the target for molecular docking using AutoDock Vina, which is more precise and faster than its predecessor Autodock 4.0 (Trott & Olson, ). Briefly, Bombyx mori PBP1 (BmorPBP1) with PDB code 1DQE and 59.12% of sequence identity, was selected as a template.…”

Section: Methodsmentioning

confidence: 99%

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Structural investigation of selective binding dynamics for the pheromone‐binding protein 1 of the grapevine moth, Lobesia botrana

Venthur

Machuca

Godoy

et al. 2019

Arch Insect Biochem Physiol

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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 Arch. Insect Biochem. Physiol. 2019;101:e21557.wileyonlinelibrary.com/journal/arch *These authors contributed equally to this work. 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. K E Y W O R D S molecular modeling, odorant-binding protein, olfactory system, Tortricidae

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 85%

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Structural investigation of selective binding dynamics for the pheromone‐binding protein 1 of the grapevine moth, Lobesia botrana

Venthur

Machuca

Godoy

et al. 2019

Arch Insect Biochem Physiol

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“…The modeled structures of pheromone binding proteins have been reported in several Lepidoptera insects such as Bombyx mori L. (Lepidoptera: Bombycidae) (Gräter et al 2006), Lymantria dispar L. (Lepidoptera: Lymantriidae) (Honson et al 2003), Spodoptera litura F. (Lepidoptera: Noctuidae) (Liu et al 2012), and so on. Furthermore, the structures of pheromone binding proteins, prediction of binding site, clarification of binding mode, and interactions of protein-ligands can be performed by molecular docking and molecular dynamics (Mutis et al 2014).…”

Section: Introductionmentioning

confidence: 99%

Response to Enantiomers of (Z3Z9)-6,7-Epoxy-Octadecadiene, Sex Pheromone Component of Ectropis obliqua Prout (Lepidoptera: Geometridae): Electroantennagram Test, Field Trapping, and in Silico Study

Feng

Yang

et al. 2019

Florida Entomologist

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“…DimelOBP/Cis(Z)-(4S)-epóxi-bisaboleno seis alfa-hélices e uma longa cauda na região C-terminal que se insere no centro da proteína, formando uma borda na cavidade de ligação (Ziemba et al, 2013) (Sandler et al, 2000;Kruse et al, 2003;Damberguer et al, 2007;Lescop et al, 2009;Mao et al, 2010;Tsitsanou et al, 2013;Mutis et al, 2014;Sun et al, 2014). A capacidade de se ligar a moléculas odorantes com certa afinidade e especificidade proporcionou às OBPs o reconhecimento como elementos importantes no processo de quimiodetecção e reconhecimento de moléculas odorantes em insetos.…”

Section: Gli61 Lis21unclassified

Identificação e análise computacional de transcritos relacionados à olfação em espécies de percevejos praga da soja

Farias¹

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Stink-bugs (Pentatomidae) include a complex of species major pests of soybean in Brazil. Development of new tools to manage this pest complex is an important goal. The investigation of proteins related to olfaction presents potential to be used in monitoring and/or developing sustainable managing tools to be implemented in holistic integrated pest management (IPM) programs. This study aimed to identify transcripts related to olfaction in three species of stink bug pests of soybean-Euschistus heros, Chinavia ubica and Dichelops melacanthus-, and to analyze the affinity of odorant binding proteins (OBPs-Odorant Binding Proteins) to seven odorant molecules tested in live as complex mixture of odors and to analyze the ultrastructure of sensilas of the most commun species, E. heros. The transcripts were obtained through next generation sequencing from RNA samples extracted from the antennas unmated insects. The sequencing data obtained enabled the assembly sequences that were screened for obtaining the sequences of interest. The phylogenetic relationships between fulllength OBPs were established using the FastTree program. Structural modeling of these proteins was carried out by MODELLER 9.10 software. The molecular docking conducted to determine the affinity of ligands with OBPs was performed by Vina AutoDock program. The sensilla ultrastructure of E. heros was studied using electron transmission microscop. Nine fulllength OBPs were identified four belonging to the species E.heros and C. ubica each and one from D. melacanthus. The phylogenetic relationships observed indicated an intraspecific divergence and two relations of interspecific proximity. The models obtained from structural modeling were consistent with those solved by X-ray crystallography and nuclear magnetic resonance. This study revealed a greater affinity for the OBPs odorants related to sex pheromones, except OBP D. melacanthus, which showed no significant affinity with any odorant molecule. Regarding to sensilar ultrastructure, the results demonstrate an organization similar to other species of Hemiptera and different organization from Lepidoptera. This work enabled the development of knowledge related to olfactory processes in the analyzed species and raising strategies that may lead to the development of biosensors that can be applied in the field as an alternative to control strategies traditionally used and often inefficient.

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Molecular Characterization and In Silico Analysis of the Pheromone-Binding Protein of the European Grapevine Moth Lobesia botrana (Denis & Schiffermüller) (Lepidoptera, Tortricidae)

Cited by 6 publications

References 61 publications

Structural investigation of selective binding dynamics for the pheromone‐binding protein 1 of the grapevine moth, Lobesia botrana

Structural investigation of selective binding dynamics for the pheromone‐binding protein 1 of the grapevine moth, Lobesia botrana

Response to Enantiomers of (Z3Z9)-6,7-Epoxy-Octadecadiene, Sex Pheromone Component of Ectropis obliqua Prout (Lepidoptera: Geometridae): Electroantennagram Test, Field Trapping, and in Silico Study

Identificação e análise computacional de transcritos relacionados à olfação em espécies de percevejos praga da soja

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