In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species

Sergio Olarte-Avellaneda; Alexander Rodríguez-López; Carlos Javier Alméciga-Díaz

doi:10.1007/978-3-319-01568-2_21

In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species

Sergio Olarte-Avellaneda
, Alexander Rodríguez-López
, Carlos Javier Alméciga-Díaz

Producción: Capítulo del libro/informe/acta de congreso › Contribución a la conferencia › revisión exhaustiva

4 Citas (Scopus)

Resumen

Mucopolysaccharidosis IV A (MPS IV A) is a lysosomal storage disease produced by the deficiency of N-acetylgalactosamine-6-sulfate sulfatase (GALNS), which is involved in the catabolism of keratan sulfate and chondroitin-6-sulfate. In the present study we performed a computational analysis of active cavity of GALNS from human and other eight species, as well as their interaction with the natural ligands. The modeled enzymes showed a highly conserved structure, although differences in the sizes of the active cavity and affinity energy for the ligands were observed among the studied GALNS. The results could be associated to the molecular evolution of the catalytic cavity and differences in the complexity of the substrate produced by the species. These results could have a significant impact towards the understanding of the molecular bases of MPS IV A and the development of efficient treatment alternatives.

Idioma original	Inglés
Título de la publicación alojada	Advances in Computational Biology - Proceedings of the 2nd Colombian Congress on Computational Biology and Bioinformatics CCBCOL 2013
Editorial	Springer Verlag
Páginas	141-146
Número de páginas	6
ISBN (versión impresa)	9783319015675
DOI	https://doi.org/10.1007/978-3-319-01568-2_21
Estado	Publicada - 2014
Evento	2nd Colombian Congress on Computational Biology and Bioinformatics, CCBCOL 2013 - Manizales, Colombia Duración: 25 sep. 2013 → 27 sep. 2013

Serie de la publicación

Nombre	Advances in Intelligent Systems and Computing
Volumen	232
ISSN (versión impresa)	2194-5357

Conferencia

Conferencia	2nd Colombian Congress on Computational Biology and Bioinformatics, CCBCOL 2013
País/Territorio	Colombia
Ciudad	Manizales
Período	25/09/13 → 27/09/13

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Este resultado contribuye a los siguientes Objetivos de Desarrollo Sostenible

ODS 3: Salud y bienestar

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Olarte-Avellaneda, S., Rodríguez-López, A., & Alméciga-Díaz, C. J. (2014). In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species. En Advances in Computational Biology - Proceedings of the 2nd Colombian Congress on Computational Biology and Bioinformatics CCBCOL 2013 (pp. 141-146). (Advances in Intelligent Systems and Computing; Vol. 232). Springer Verlag. https://doi.org/10.1007/978-3-319-01568-2_21

Olarte-Avellaneda, Sergio ; Rodríguez-López, Alexander ; Alméciga-Díaz, Carlos Javier. / In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species. Advances in Computational Biology - Proceedings of the 2nd Colombian Congress on Computational Biology and Bioinformatics CCBCOL 2013. Springer Verlag, 2014. pp. 141-146 (Advances in Intelligent Systems and Computing).

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title = "In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species",

abstract = "Mucopolysaccharidosis IV A (MPS IV A) is a lysosomal storage disease produced by the deficiency of N-acetylgalactosamine-6-sulfate sulfatase (GALNS), which is involved in the catabolism of keratan sulfate and chondroitin-6-sulfate. In the present study we performed a computational analysis of active cavity of GALNS from human and other eight species, as well as their interaction with the natural ligands. The modeled enzymes showed a highly conserved structure, although differences in the sizes of the active cavity and affinity energy for the ligands were observed among the studied GALNS. The results could be associated to the molecular evolution of the catalytic cavity and differences in the complexity of the substrate produced by the species. These results could have a significant impact towards the understanding of the molecular bases of MPS IV A and the development of efficient treatment alternatives.",

keywords = "Chondroitin-6-sulfate, Computational molecular docking, Keratan sulfate, Molecular modeling, Morquio a, N-acetylgalactosamine-6-sulfate sulfatase",

author = "Sergio Olarte-Avellaneda and Alexander Rodr{\'i}guez-L{\'o}pez and Alm{\'e}ciga-D{\'i}az, \{Carlos Javier\}",

year = "2014",

doi = "10.1007/978-3-319-01568-2\_21",

language = "English",

isbn = "9783319015675",

series = "Advances in Intelligent Systems and Computing",

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Olarte-Avellaneda, S, Rodríguez-López, A & Alméciga-Díaz, CJ 2014, In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species. En Advances in Computational Biology - Proceedings of the 2nd Colombian Congress on Computational Biology and Bioinformatics CCBCOL 2013. Advances in Intelligent Systems and Computing, vol. 232, Springer Verlag, pp. 141-146, 2nd Colombian Congress on Computational Biology and Bioinformatics, CCBCOL 2013, Manizales, Colombia, 25/09/13. https://doi.org/10.1007/978-3-319-01568-2_21

In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species. / Olarte-Avellaneda, Sergio; Rodríguez-López, Alexander; Alméciga-Díaz, Carlos Javier.
Advances in Computational Biology - Proceedings of the 2nd Colombian Congress on Computational Biology and Bioinformatics CCBCOL 2013. Springer Verlag, 2014. p. 141-146 (Advances in Intelligent Systems and Computing; Vol. 232).

Producción: Capítulo del libro/informe/acta de congreso › Contribución a la conferencia › revisión exhaustiva

TY - GEN

T1 - In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species

AU - Olarte-Avellaneda, Sergio

AU - Rodríguez-López, Alexander

AU - Alméciga-Díaz, Carlos Javier

PY - 2014

Y1 - 2014

N2 - Mucopolysaccharidosis IV A (MPS IV A) is a lysosomal storage disease produced by the deficiency of N-acetylgalactosamine-6-sulfate sulfatase (GALNS), which is involved in the catabolism of keratan sulfate and chondroitin-6-sulfate. In the present study we performed a computational analysis of active cavity of GALNS from human and other eight species, as well as their interaction with the natural ligands. The modeled enzymes showed a highly conserved structure, although differences in the sizes of the active cavity and affinity energy for the ligands were observed among the studied GALNS. The results could be associated to the molecular evolution of the catalytic cavity and differences in the complexity of the substrate produced by the species. These results could have a significant impact towards the understanding of the molecular bases of MPS IV A and the development of efficient treatment alternatives.

AB - Mucopolysaccharidosis IV A (MPS IV A) is a lysosomal storage disease produced by the deficiency of N-acetylgalactosamine-6-sulfate sulfatase (GALNS), which is involved in the catabolism of keratan sulfate and chondroitin-6-sulfate. In the present study we performed a computational analysis of active cavity of GALNS from human and other eight species, as well as their interaction with the natural ligands. The modeled enzymes showed a highly conserved structure, although differences in the sizes of the active cavity and affinity energy for the ligands were observed among the studied GALNS. The results could be associated to the molecular evolution of the catalytic cavity and differences in the complexity of the substrate produced by the species. These results could have a significant impact towards the understanding of the molecular bases of MPS IV A and the development of efficient treatment alternatives.

KW - Chondroitin-6-sulfate

KW - Computational molecular docking

KW - Keratan sulfate

KW - Molecular modeling

KW - Morquio a

KW - N-acetylgalactosamine-6-sulfate sulfatase

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M3 - Conference contribution

AN - SCOPUS:84894731079

SN - 9783319015675

T3 - Advances in Intelligent Systems and Computing

SP - 141

EP - 146

BT - Advances in Computational Biology - Proceedings of the 2nd Colombian Congress on Computational Biology and Bioinformatics CCBCOL 2013

PB - Springer Verlag

T2 - 2nd Colombian Congress on Computational Biology and Bioinformatics, CCBCOL 2013

Y2 - 25 September 2013 through 27 September 2013

ER -

Olarte-Avellaneda S, Rodríguez-López A, Alméciga-Díaz CJ. In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species. En Advances in Computational Biology - Proceedings of the 2nd Colombian Congress on Computational Biology and Bioinformatics CCBCOL 2013. Springer Verlag. 2014. p. 141-146. (Advances in Intelligent Systems and Computing). doi: 10.1007/978-3-319-01568-2_21

In-silico analysis of the active cavity of N-acetylgalactosamine-6-sulfate sulfatase in eight species

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