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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

4 Scopus citations

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.

Original language	English
Title of host publication	Advances in Computational Biology - Proceedings of the 2nd Colombian Congress on Computational Biology and Bioinformatics CCBCOL 2013
Publisher	Springer Verlag
Pages	141-146
Number of pages	6
ISBN (Print)	9783319015675
DOIs	https://doi.org/10.1007/978-3-319-01568-2_21
State	Published - 2014
Event	2nd Colombian Congress on Computational Biology and Bioinformatics, CCBCOL 2013 - Manizales, Colombia Duration: 25 Sep 2013 → 27 Sep 2013

Publication series

Name	Advances in Intelligent Systems and Computing
Volume	232
ISSN (Print)	2194-5357

Conference

Conference	2nd Colombian Congress on Computational Biology and Bioinformatics, CCBCOL 2013
Country/Territory	Colombia
City	Manizales
Period	25/09/13 → 27/09/13

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

Chondroitin-6-sulfate
Computational molecular docking
Keratan sulfate
Molecular modeling
Morquio a
N-acetylgalactosamine-6-sulfate sulfatase

Access to Document

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

Cite this

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. In 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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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\}",

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

language = "English",

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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. in 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).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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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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. In 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

Abstract

Publication series

Conference

UN SDGs

Keywords

Access to Document

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