Molecular docking analysis of a dermatan sulfate tetra-saccharide to human alpha-L-iduronidase.

Autor:	Durán-Gutiérrez DP; Sección de Estudios de Posgrado e Investigación, ENMyH, Instituto Politécnico Nacional, Guillermo Massieu Helguera, No. 239, Fracc. 'La Escalera', Ticomán, C.P. 07320, Mexico City, Mexico., López-Hidalgo M; Sección de Estudios de Posgrado e Investigación, ENMyH, Instituto Politécnico Nacional, Guillermo Massieu Helguera, No. 239, Fracc. 'La Escalera', Ticomán, C.P. 07320, Mexico City, Mexico., Peña-Gomar IM; Departamento de Genética, Hospital IMSS-Bienestar Cuajimalpa, Cuajimalpa de Morelos, Mexico City, Mexico., Zamorano-Carrillo A; Sección de Estudios de Posgrado e Investigación, ENMyH, Instituto Politécnico Nacional, Guillermo Massieu Helguera, No. 239, Fracc. 'La Escalera', Ticomán, C.P. 07320, Mexico City, Mexico., Gómez-Esquivel ML; Sección de Estudios de Posgrado e Investigación, ENMyH, Instituto Politécnico Nacional, Guillermo Massieu Helguera, No. 239, Fracc. 'La Escalera', Ticomán, C.P. 07320, Mexico City, Mexico., Castrejón-Flores JL; Instituto Politécnico Nacional, Unidad Profesional Interdisciplinaria de Biotecnología, Gustavo A. Madero, Mexico City, Mexico., Reyes-López CA; Sección de Estudios de Posgrado e Investigación, ENMyH, Instituto Politécnico Nacional, Guillermo Massieu Helguera, No. 239, Fracc. 'La Escalera', Ticomán, C.P. 07320, Mexico City, Mexico.
Jazyk:	angličtina
Zdroj:	Bioinformation [Bioinformation] 2023 Dec 31; Vol. 19 (12), pp. 1116-1123. Date of Electronic Publication: 2023 Dec 31 (Print Publication: 2023).
DOI:	10.6026/973206300191116
Abstrakt:	Human alpha-L-iduronidase (IDUA) is a 653 amino acid protein involved in the sequential degradation of glycos-amino-glycans (GAG), heparan sulfate (HS), and dermatan sulfate (DS). Some variants in the IDUA gene produce a deficient enzyme that causes un-degraded DS and HS to accumulate in multiple tissues, leading to an organ dysfunction known as muco-poly-saccharidosis type I (MPS I). Molecular and catalytic activity assays of new or rare variants of IDUA do not predict the phenotype that a patient will develop. Therefore, it is of interest to describe the molecular docking analysis, to locate binding regions of DS to IDUA to better understand the effect of a variant on MPS I development. The results presented herein demonstrate the presence of a polar/acidic catalytic site and a basic region in the putative binding site of DS to IDUA. Further, synthetic substrate docking with the enzyme could help in the predictions of the MPS I phenotype. (© 2023 Biomedical Informatics.)
Databáze:	MEDLINE
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