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Registro Completo |
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Biblioteca(s): |
Embrapa Agricultura Digital. |
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Data corrente: |
20/04/2006 |
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Data da última atualização: |
17/01/2020 |
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Tipo da produção científica: |
Resumo em Anais de Congresso |
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Autoria: |
GUELFI, A.; CHABREGAS, S. M.; FALCO, M. C.; FALCAO, P. R. K.; NESHICH, G.; AZEVEDO, R. A. |
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Afiliação: |
Esalq/USP; Centro de Tecnologia Canavieira, Piracicaba; Centro de Tecnologia Canavieira, Piracicaba; PAULA REGINA KUSER FALCAO, CNPTIA; GORAN NESIC, CNPTIA; Esalq/USP. |
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Título: |
Molecular dynamics analysis of glutathione transferases sugarcane mutants and their interactions with atrazine. |
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Ano de publicação: |
2005 |
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Fonte/Imprenta: |
In: X-MEETING; INTERNATIONAL CONFERENCE OF THE AB3C, 1., 2005, Caxambu. [Proceedings...]. [S.l.]: Associação Brasileira de Bioinformática e Biologia Computacional, 2005. |
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Páginas: |
p. 94. |
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Idioma: |
Inglês |
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Notas: |
X-meeting 2005. Presented posters. |
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Conteúdo: |
The glutathione transferases (GSTs; EC 2.5.1.18) consist of soluble and dimeric proteins, which are important in the metabolism of drugs and xenobiotics. GSTs have been found in virtually all plants, vertebrates, insects, yeasts and bacteria. These enzymes, with approximately 50 kDa, catalyze the conjugation of glutathione (GSH; gamma-Glu-Cys-Gly) with a broad variety of electrophilic compounds. The active site of these enzymes consists of two domains, the G-site where glutathione is attached and the H-site, the hydrophobic binding pocket. In crops, many herbicide families are susceptible to glutathione conjugation like triazinones, sulfonylureas and thiocarbamates. This conjugation is one of the major mechanisms of resistance found in plants, which protects plants from the presence of herbicides. One example is the accelerated atrazine detoxifícation via GSH conjugation in the resistant biotype of some weeds, due to enhanced kcat for GST activity. The knowledge of the mechanisms of resistance is important for the development of resistant varieties of commercial crops. Therefore, the present work aimed to characterize the ligand pocket of sugarcane GST I, propose mutants and analyze the interactions with the herbicide atrazine. The molecular modelings of mutants GST were carried out with Modeller 7v7. The program Gromacs 3.2 was used for energy minimization and molecular dynamics. STING was used for GST characterization and LPC software for GST-atrazine interactions of the proposed mutants. The analyses showed five main residues that might be important for the atrazine specificity: Leu10, Trp12, Phe35, Phe114 and Ile118. A molecular dynamics was used to study the mutants. First, each one of these residues was mutated for Ala. Second, once at a time the aliphatic (Leu, Ile) was changed for Phe and the aromatic (Phe, Trp) for Leu. Analyses at the ligand pocket residues, types of interactions, and the trajectories showed three mutations that could improve the GST catalyses. These mutations are Leu10Phe, Trp12Leu and Phe114Leu. Leu10Phe caused the occurrence of hydrophobic interactions between Phe10 with Met208, which reduced the strong influences of Trp12 at the active site. The mutation Trp12Leu removed the aromatic interferences between Trp12 and the aromatic ring of atrazine. A similar effect was seen with Phe114Leu. The mutation Phe35Leu suggested great instability, which agrees with literature. Finally, the substitution Ile118Phe introduced several aromatic interactions at the active site, increasing the affinity for atrazine and reducing the catalytic efficiency of GST. In order to confirm our observations, we are now working in the analyses "in vitro" in Centro de Tecnologia Canaviera (CTC). MenosThe glutathione transferases (GSTs; EC 2.5.1.18) consist of soluble and dimeric proteins, which are important in the metabolism of drugs and xenobiotics. GSTs have been found in virtually all plants, vertebrates, insects, yeasts and bacteria. These enzymes, with approximately 50 kDa, catalyze the conjugation of glutathione (GSH; gamma-Glu-Cys-Gly) with a broad variety of electrophilic compounds. The active site of these enzymes consists of two domains, the G-site where glutathione is attached and the H-site, the hydrophobic binding pocket. In crops, many herbicide families are susceptible to glutathione conjugation like triazinones, sulfonylureas and thiocarbamates. This conjugation is one of the major mechanisms of resistance found in plants, which protects plants from the presence of herbicides. One example is the accelerated atrazine detoxifícation via GSH conjugation in the resistant biotype of some weeds, due to enhanced kcat for GST activity. The knowledge of the mechanisms of resistance is important for the development of resistant varieties of commercial crops. Therefore, the present work aimed to characterize the ligand pocket of sugarcane GST I, propose mutants and analyze the interactions with the herbicide atrazine. The molecular modelings of mutants GST were carried out with Modeller 7v7. The program Gromacs 3.2 was used for energy minimization and molecular dynamics. STING was used for GST characterization and LPC software for GST-atrazine interactions of the p... Mostrar Tudo |
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Palavras-Chave: |
Bioinformática. |
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Thesagro: |
Atrazina. |
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Thesaurus Nal: |
Atrazine; Bioinformatics; Glutathione transferase. |
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Categoria do assunto: |
X Pesquisa, Tecnologia e Engenharia |
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Marc: |
LEADER 03631nam a2200253 a 4500
001 1008754
005 2020-01-17
008 2005 bl uuuu u00u1 u #d
100 1 $aGUELFI, A.
245 $aMolecular dynamics analysis of glutathione transferases sugarcane mutants and their interactions with atrazine.$h[electronic resource]
260 $aIn: X-MEETING; INTERNATIONAL CONFERENCE OF THE AB3C, 1., 2005, Caxambu. [Proceedings...]. [S.l.]: Associação Brasileira de Bioinformática e Biologia Computacional$c2005
300 $ap. 94.
500 $aX-meeting 2005. Presented posters.
520 $aThe glutathione transferases (GSTs; EC 2.5.1.18) consist of soluble and dimeric proteins, which are important in the metabolism of drugs and xenobiotics. GSTs have been found in virtually all plants, vertebrates, insects, yeasts and bacteria. These enzymes, with approximately 50 kDa, catalyze the conjugation of glutathione (GSH; gamma-Glu-Cys-Gly) with a broad variety of electrophilic compounds. The active site of these enzymes consists of two domains, the G-site where glutathione is attached and the H-site, the hydrophobic binding pocket. In crops, many herbicide families are susceptible to glutathione conjugation like triazinones, sulfonylureas and thiocarbamates. This conjugation is one of the major mechanisms of resistance found in plants, which protects plants from the presence of herbicides. One example is the accelerated atrazine detoxifícation via GSH conjugation in the resistant biotype of some weeds, due to enhanced kcat for GST activity. The knowledge of the mechanisms of resistance is important for the development of resistant varieties of commercial crops. Therefore, the present work aimed to characterize the ligand pocket of sugarcane GST I, propose mutants and analyze the interactions with the herbicide atrazine. The molecular modelings of mutants GST were carried out with Modeller 7v7. The program Gromacs 3.2 was used for energy minimization and molecular dynamics. STING was used for GST characterization and LPC software for GST-atrazine interactions of the proposed mutants. The analyses showed five main residues that might be important for the atrazine specificity: Leu10, Trp12, Phe35, Phe114 and Ile118. A molecular dynamics was used to study the mutants. First, each one of these residues was mutated for Ala. Second, once at a time the aliphatic (Leu, Ile) was changed for Phe and the aromatic (Phe, Trp) for Leu. Analyses at the ligand pocket residues, types of interactions, and the trajectories showed three mutations that could improve the GST catalyses. These mutations are Leu10Phe, Trp12Leu and Phe114Leu. Leu10Phe caused the occurrence of hydrophobic interactions between Phe10 with Met208, which reduced the strong influences of Trp12 at the active site. The mutation Trp12Leu removed the aromatic interferences between Trp12 and the aromatic ring of atrazine. A similar effect was seen with Phe114Leu. The mutation Phe35Leu suggested great instability, which agrees with literature. Finally, the substitution Ile118Phe introduced several aromatic interactions at the active site, increasing the affinity for atrazine and reducing the catalytic efficiency of GST. In order to confirm our observations, we are now working in the analyses "in vitro" in Centro de Tecnologia Canaviera (CTC).
650 $aAtrazine
650 $aBioinformatics
650 $aGlutathione transferase
650 $aAtrazina
653 $aBioinformática
700 1 $aCHABREGAS, S. M.
700 1 $aFALCO, M. C.
700 1 $aFALCAO, P. R. K.
700 1 $aNESHICH, G.
700 1 $aAZEVEDO, R. A.
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| 2. |  | VALLE, S. F.; GIROTO, A. S.; OLIVEIRA, C. R. de. Uso da vulcanização inversa para a produção de fertilizantes multifuncionais de enxofre. In: WORKSHOP DA REDE DE NANOTECNOLOGIA APLICADA AO AGRONEGÓCIO, 9., 2017, São Carlos. Anais ... São Carlos: Embrapa Instrumentação, 2017. p.597-600. Editores: Caue Ribeiro de Oliveira, Elaine Cristina Paris, Luiz Henrique Capparelli Mattoso, Marcelo Porto Bemquerer, Maria Alice Martins, Odílio Benedito Garrido de Assis.| Tipo: Artigo em Anais de Congresso |
| Biblioteca(s): Embrapa Instrumentação. |
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| 7. | | GIROTO, A. S.; VALLE, S. F. do; MOLINA, A.; REIS, H.; GUIMARÃES, G. G. F.; OLIVEIRA, C. R. de. Síntese e avaliação de compósitos multinutrientes a base de diferentes fontes de fósforo. In: SIMPÓSIO NACIONAL DE INSTRUMENTAÇÃO AGROPECUÁRIA, 4., 2019, São Carlos, SP. Ciência, inovação e mercado: anais. São Carlos, SP: Embrapa Instrumentação, 2019. Editores: Paulino Ribeiro Villas-Boas, Maria Alice Martins, Débora Marcondes Bastos Pereira Milori, Ladislau Martin Neto. SIAGRO 2019. 592-596| Tipo: Artigo em Anais de Congresso |
| Biblioteca(s): Embrapa Instrumentação. |
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| 8. | | POPPL, A. G.; VALLE, S. C.; GONZÁLEZ, F. H. D.; KUCHARSKI, L. C.; SILVA, R. S. M. da. Insulin binding characteristics in canine muscle tissue: effects of the estrous cycle phases. Pesquisa Veterinária Brasileira, Rio de Janeiro, v. 36, n. 8, p. 761-766, ago. 2016.| Biblioteca(s): Embrapa Unidades Centrais. |
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| 11. | | VALLE, S. F.; GIROTO, A. S.; GUIMARÃES, G. G. F.; NAGEL, K. A.; GALINSKI, A.; COHNEN, J.; JABLONOWSKI, N. D.; RIBEIRO, C. Co-fertilization of sulfur and struvite-phosphorus in a slow-release fertilizer improves soybean cultivation. Frontiers in Plant Science, v. 13, a861574, 2022. 1 - 12| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 1 |
| Biblioteca(s): Embrapa Instrumentação. |
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| 12. | | GIROTO, A. S.; VALLE, S. F.; BORGES, R.; COLNAGO, L. A.; RIBEIRO, T. S.; JABLONOWSKI N. D.; RIBEIRO, C.; MATTOSO, L. H. C. Revealing the Structure Formation on Polyglycerol Citrate Polymers - An Environmentally Friendly Polyester as a Seed-Coating Material. Polymers, v. 15, 4303, 2023. 16 p.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 2 |
| Biblioteca(s): Embrapa Instrumentação. |
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| 13. | | CARDOSO, F. C. de; ESTEVES, V. S.; OLIVEIRA, S. T. de; LASTA, C. S.; VALLE, S. F.; CAMPOS, R.; DIAZ GONZÁLEZ, F. H. Hematological, biochemical and ruminant parameters for diagnosis of left displacement of the abomasum in dairy cows from Southern Brazil. Pesquisa Agropecuária Brasileira, Brasília, DF, v. 43, n. 1, p. 141-147, jan. 2008 Título em português: Indicadores hematológicos, bioquímicos e ruminais no diagnóstico do deslocamento de abomaso à esquerda em vacas leiteiras do Sul do Brasil.| Biblioteca(s): Embrapa Unidades Centrais. |
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| 14. | | COSTA, F. V. A. da; VALLE, S. de F.; MACHADO, G.; CORBELLINI, L. G.; COELHO, E. M.; ROSA, R. B.; GONZÁLEZ, F. H. D. Hematological findings and factors associated with feline leukemia virus (FeLV) and feline immunodeficiency virus (FIV) positivity in cats from southern Brazil. Pesquisa Veterinária Brasileira, Rio de Janeiro, v. 37, n. 12, p. 1531-1536, dezembro 2017. Título em português: Achados hematológicos e fatores associados a positividade pelo vírus da leucemia felina (felv) e vírus da imunodeficiência felina em gatos do sul do Brasil.| Biblioteca(s): Embrapa Unidades Centrais. |
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| 15. | | RINCÓN, J. A. A.; GARCIA, D. N.; PRIETSCH, L.; VALLE, S. C.; HELBIG, E.; BARROS, C. C.; PEGORARO, L. M. C.; SCHNEIDER, A. Effects of a high-fat and energy diet on ovarian gene expression in young and aged female mice. Animal Reproduction., v.12, n.3, p. 584, Jul./Sept. 2015. Publicado: Proceedings of the 29th Annual Meeting of the Brazilian Embryo Technology Society (SBTE); Gramado, RS, Brazil, August 20th to 23rd, 2015, and 31st Meeting of the European Embryo Transfer Association (AETE); Ghent, Belgium,...| Tipo: Resumo em Anais de Congresso |
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| 16. | | DUDA, N. C. B.; VALLE, S. de F.; MATHEUS, J. P.; ANGELI, N. C.; VIEIRA, L. C.; OLIVEIRA, L. O.; SONNE, L.; González, F. H. D. Paraneoplastic hematological, biochemical, and hemostatic abnormalities in female dogs with mammary neoplasms. Pesquisa Veterinária Brasileira, Rio de Janeiro, v. 37, n. 5, p. 479-484, maio 2017. Título em português: Anormalidades hematológicas, bioquímicas e hemostáticas de origem paraneoplásica em fêmeas caninas com neoplasia mamária.| Biblioteca(s): Embrapa Unidades Centrais. |
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| 17. | | GIROTO, A. S.; VALLE, S. F. do; GUIMARÃES, G. G. F.; WUYTS, N.; OHREM, B.; JABLONOWSKI, N. D.; RIBEIRO, C.; MATTOSO, L. H. C. Zinc loading in urea-formaldehyde nanocomposites increases nitrogen and zinc micronutrient fertilization efficiencies in poor sand substrate. Science of the Total Environment, v. 841, 156688, 2022. 1 - 10| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 1 |
| Biblioteca(s): Embrapa Instrumentação. |
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| 18. | | CAPALBO, D. M. F.; SIMON, M. F.; NODARI, R. O.; VALLE, S.; SANTOS, R. F. dos; CORADIN, L.; DUARTE, J. de O.; MIRANDA, J. E.; DIAS, E. P. F.; LE, Q. Q.; UNDERWOOD, E.; NELSON, K. C. Consideration of problem formulation and option assessment for Bt cotton in Brasil. In: HILBECK, A.; ANDOW, D. A.; FONTES, E. M. G.; KAPUSCINSKI, A. R.; SCHEI, P. J. (Ed.). Environmental risk assessment of genetically modified organisms: methodologies for assessing Bt cotton in Brazil. Wallingford, UK: CABI Publishing, 2006. v.2. 67-92. Environmental risk assessment of genetically modified organisms series, v.2). Capítulo 3.| Biblioteca(s): Embrapa Algodão. |
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| 19. | | CAPALBO, D. M. F.; SIMON, M. F.; NODARI, R. O.; VALLE, S.; SANTOS, R. F. dos; CORADIN, L.; DUARTE, J. O.; MIRANDA, J. E.; DIAS, E. P. F.; QUYEN, L. Q.; UNDERWOOD, E.; NELSON, K. C. Consideration of problem formulation and option assessment for Bt cotton in Brazil. In: HILBECK, A.; ANDOW, D. A. FONTES, E. M. G. Methodologies for assessing Bt cotton in Brazil. In: KAPUSCINSKI, A. R.; SCHEI, P. J. Environmmental risk assessment of genetically modified organisms. WALLINGFORD: CABI PUBLISHING, 2006. v. 2, P. 67-92.| Tipo: Capítulo em Livro Técnico-Científico |
| Biblioteca(s): Embrapa Meio Ambiente. |
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| 20. | | GIROTO, A. S.; VALLE, S. F.; GUIMARÃES, G. G. F.; MOLINA, A.; REIS, H. P. G.; FERNANDES, D. M.; BERNARDI, A. C. de C.; MATTOSO, L. H. C.; RIBEIRO, C. Tailoring efficient materials for NPK all-in-one granular fertilization. Industrial Engineering Chemistry Reserarch, v. 59, 2020. 18387−18395| Tipo: Artigo em Periódico Indexado | Circulação/Nível: A - 1 |
| Biblioteca(s): Embrapa Instrumentação. |
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| Registros recuperados : 22 | |
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