cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae

Maranhão, Paulo Abraão C.; Teixeira, Claudener S.; Sousa, Bruno Lopes de; Barroso-Neto, Ito Liberato; Monteiro-Júnior, José Edvar; Fernandes, Andréia Varmes; Ramos, Márcio Viana; Vasconcelos, Ilka Maria Aria; Gonçalves, José Francisco Carvalho de; Rocha, Bruno Anderson Matias da; Freire, Valder N.; Grangeiro, Thalles Barbosa

Artigo

cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae

The genus Swartzia is a member of the tribe Swartzieae, whose genera constitute the living descendants of one of the early branches of the papilionoid legumes. Legume lectins comprise one of the main families of structurally and evolutionarily related carbohydrate-binding proteins of plant origin. H...

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Autor principal:	Maranhão, Paulo Abraão C.
Outros Autores:	Teixeira, Claudener S., Sousa, Bruno Lopes de, Barroso-Neto, Ito Liberato, Monteiro-Júnior, José Edvar, Fernandes, Andréia Varmes, Ramos, Márcio Viana, Vasconcelos, Ilka Maria Aria, Gonçalves, José Francisco Carvalho de, Rocha, Bruno Anderson Matias da, Freire, Valder N., Grangeiro, Thalles Barbosa
Grau:	Artigo
Idioma:	English
Publicado em:	Phytochemistry 2020
Assuntos:	Carbohydrate Dna, Complementary Galactose Lectin Plant Lectin Amino Acid Sequence Chemistry Fabaceae Genetics Human Metabolism Molecular Docking Molecular Genetics Molecular Model Seed Plant Population Group Amino Acid Sequence Carbohydrates Dna, Complementary Fabaceae Galactose Humans Lectins, C-type Models, Molecular Molecular Docking Simulation Molecular Sequence Data Plant Lectins Population Groups Seeds
Acesso em linha:	https://repositorio.inpa.gov.br/handle/1/17092

id	oai:repositorio:1-17092
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spelling	oai:repositorio:1-17092 cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae Maranhão, Paulo Abraão C. Teixeira, Claudener S. Sousa, Bruno Lopes de Barroso-Neto, Ito Liberato Monteiro-Júnior, José Edvar Fernandes, Andréia Varmes Ramos, Márcio Viana Vasconcelos, Ilka Maria Aria Gonçalves, José Francisco Carvalho de Rocha, Bruno Anderson Matias da Freire, Valder N. Grangeiro, Thalles Barbosa Carbohydrate Dna, Complementary Galactose Lectin Plant Lectin Amino Acid Sequence Chemistry Fabaceae Genetics Human Metabolism Molecular Docking Molecular Genetics Molecular Model Seed Plant Population Group Amino Acid Sequence Carbohydrates Dna, Complementary Fabaceae Galactose Humans Lectins, C-type Models, Molecular Molecular Docking Simulation Molecular Sequence Data Plant Lectins Population Groups Seeds The genus Swartzia is a member of the tribe Swartzieae, whose genera constitute the living descendants of one of the early branches of the papilionoid legumes. Legume lectins comprise one of the main families of structurally and evolutionarily related carbohydrate-binding proteins of plant origin. However, these proteins have been poorly investigated in Swartzia and to date, only the lectin from S. laevicarpa seeds (SLL) has been purified. Moreover, no sequence information is known from lectins of any member of the tribe Swartzieae. In the present study, partial cDNA sequences encoding L-type lectins were obtained from developing seeds of S. simplex var. grandiflora. The amino acid sequences of the S. simplex grandiflora lectins (SSGLs) were only averagely related to the known primary structures of legume lectins, with sequence identities not greater than 50–52%. The SSGL sequences were more related to amino acid sequences of papilionoid lectins from members of the tribes Sophoreae and Dalbergieae and from the Cladratis and Vataireoid clades, which constitute with other taxa, the first branching lineages of the subfamily Papilionoideae. The three-dimensional structures of 2 representative SSGLs (SSGL-A and SSGL-E) were predicted by homology modeling using templates that exhibit the characteristic β-sandwich fold of the L-type lectins. Molecular docking calculations predicted that SSGL-A is able to interact with D-galactose, N-acetyl-D-galactosamine and α-lactose, whereas SSGL-E is probably a non-functional lectin due to 2 mutations in the carbohydrate-binding site. Using molecular dynamics simulations followed by density functional theory calculations, the binding free energies of the interaction of SSGL-A with GalNAc and α-lactose were estimated as −31.7 and −47.5 kcal/mol, respectively. These findings gave insights about the carbohydrate-binding specificity of SLL, which binds to immobilized lactose but is not retained in a matrix containing D-GalNAc as ligand. © 2017 Elsevier Ltd 2020-06-15T21:38:47Z 2020-06-15T21:38:47Z 2017 Artigo https://repositorio.inpa.gov.br/handle/1/17092 10.1016/j.phytochem.2017.04.007 en Volume 139, Pags. 60-71 Restrito Phytochemistry
institution	Instituto Nacional de Pesquisas da Amazônia - Repositório Institucional
collection	INPA-RI
language	English
topic	Carbohydrate Dna, Complementary Galactose Lectin Plant Lectin Amino Acid Sequence Chemistry Fabaceae Genetics Human Metabolism Molecular Docking Molecular Genetics Molecular Model Seed Plant Population Group Amino Acid Sequence Carbohydrates Dna, Complementary Fabaceae Galactose Humans Lectins, C-type Models, Molecular Molecular Docking Simulation Molecular Sequence Data Plant Lectins Population Groups Seeds
spellingShingle	Carbohydrate Dna, Complementary Galactose Lectin Plant Lectin Amino Acid Sequence Chemistry Fabaceae Genetics Human Metabolism Molecular Docking Molecular Genetics Molecular Model Seed Plant Population Group Amino Acid Sequence Carbohydrates Dna, Complementary Fabaceae Galactose Humans Lectins, C-type Models, Molecular Molecular Docking Simulation Molecular Sequence Data Plant Lectins Population Groups Seeds Maranhão, Paulo Abraão C. cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae
topic_facet	Carbohydrate Dna, Complementary Galactose Lectin Plant Lectin Amino Acid Sequence Chemistry Fabaceae Genetics Human Metabolism Molecular Docking Molecular Genetics Molecular Model Seed Plant Population Group Amino Acid Sequence Carbohydrates Dna, Complementary Fabaceae Galactose Humans Lectins, C-type Models, Molecular Molecular Docking Simulation Molecular Sequence Data Plant Lectins Population Groups Seeds
description	The genus Swartzia is a member of the tribe Swartzieae, whose genera constitute the living descendants of one of the early branches of the papilionoid legumes. Legume lectins comprise one of the main families of structurally and evolutionarily related carbohydrate-binding proteins of plant origin. However, these proteins have been poorly investigated in Swartzia and to date, only the lectin from S. laevicarpa seeds (SLL) has been purified. Moreover, no sequence information is known from lectins of any member of the tribe Swartzieae. In the present study, partial cDNA sequences encoding L-type lectins were obtained from developing seeds of S. simplex var. grandiflora. The amino acid sequences of the S. simplex grandiflora lectins (SSGLs) were only averagely related to the known primary structures of legume lectins, with sequence identities not greater than 50–52%. The SSGL sequences were more related to amino acid sequences of papilionoid lectins from members of the tribes Sophoreae and Dalbergieae and from the Cladratis and Vataireoid clades, which constitute with other taxa, the first branching lineages of the subfamily Papilionoideae. The three-dimensional structures of 2 representative SSGLs (SSGL-A and SSGL-E) were predicted by homology modeling using templates that exhibit the characteristic β-sandwich fold of the L-type lectins. Molecular docking calculations predicted that SSGL-A is able to interact with D-galactose, N-acetyl-D-galactosamine and α-lactose, whereas SSGL-E is probably a non-functional lectin due to 2 mutations in the carbohydrate-binding site. Using molecular dynamics simulations followed by density functional theory calculations, the binding free energies of the interaction of SSGL-A with GalNAc and α-lactose were estimated as −31.7 and −47.5 kcal/mol, respectively. These findings gave insights about the carbohydrate-binding specificity of SLL, which binds to immobilized lactose but is not retained in a matrix containing D-GalNAc as ligand. © 2017 Elsevier Ltd
format	Artigo
author	Maranhão, Paulo Abraão C.
author2	Teixeira, Claudener S. Sousa, Bruno Lopes de Barroso-Neto, Ito Liberato Monteiro-Júnior, José Edvar Fernandes, Andréia Varmes Ramos, Márcio Viana Vasconcelos, Ilka Maria Aria Gonçalves, José Francisco Carvalho de Rocha, Bruno Anderson Matias da Freire, Valder N. Grangeiro, Thalles Barbosa
author2Str	Teixeira, Claudener S. Sousa, Bruno Lopes de Barroso-Neto, Ito Liberato Monteiro-Júnior, José Edvar Fernandes, Andréia Varmes Ramos, Márcio Viana Vasconcelos, Ilka Maria Aria Gonçalves, José Francisco Carvalho de Rocha, Bruno Anderson Matias da Freire, Valder N. Grangeiro, Thalles Barbosa
title	cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae
title_short	cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae
title_full	cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae
title_fullStr	cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae
title_full_unstemmed	cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae
title_sort	cdna cloning, molecular modeling and docking calculations of l-type lectins from swartzia simplex var. grandiflora (leguminosae, papilionoideae), a member of the tribe swartzieae
publisher	Phytochemistry
publishDate	2020
url	https://repositorio.inpa.gov.br/handle/1/17092
_version_	1787142598360563712
score	11.755432

cDNA cloning, molecular modeling and docking calculations of L-type lectins from Swartzia simplex var. grandiflora (Leguminosae, Papilionoideae), a member of the tribe Swartzieae

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