[Computational prediction of the tertiary structure of the human iduronate 2-sulfate sulfatase].

Abstract

INTRODUCTION:

Hunter syndrome (MC KUSIK 309900) or mucopolysacharidosis type II is due to the deficiency of the enzyme iduronate 2 sulfate sulfatase (E.C. 3.1.6.13). This enzyme has not been crystallized, and therefore the experimental structures are not available.

OBJECTIVES:

A computational three-dimensional model was proposed for the iduronate 2 sulfate sulfatase enzyme.

MATERIALS AND METHODS:

A computational analysis of this enzyme used the following free internet software programs: Comput pI/MW, JaMBW Chapter 3.1.7, SWISS-MODEL, Geno3d, ProSup. Energy minimization was done with Discover 3 and Insight II version 2004.

RESULTS:

A three-dimensional conformational model was proposed. The model showed 33.3% of helix structure, 7.2% beta sheet, and 59.5% random coil. RMS values (Root Mean Square) (0.78 and 0.86A) were found when compared with other enzymes of the same family. The model presented 5 exposed N-glycosylation potential sites and an entry to the pocket that contains the amino acids of the active site. A high correlation was found between the type of mutations and the severity of the phenotype in twenty patients analyzed.

CONCLUSION:

The RMS values, as well as the high correlation between the type of mutation and the phenotype, indicated that the model predicts some aspects of the enzymes biological behavior.

• Authors: Homero Sáenz, Leonardo Lareo, Raúl A Poutou, Angela C Sosa, Luis A Barrera
• Journal: Biomedica : revista del Instituto Nacional de Salud (Biomedica) Vol. 27 Issue 1 Pg. 7-20 (Mar 2007) ISSN: 0120-4157 [Print] Colombia
• Vernacular Title: Predicción computacional de la estructura terciaria de la iduronato 2-sulfato sulfatasa humana.
• PMID: 17546220 (Publication Type: English Abstract, Journal Article, Research Support, Non-U.S. Gov't)

Chemical References

• Iduronate Sulfatase

Topics

• Computer Simulation
• Humans
• Iduronate Sulfatase
• Models, Theoretical
• Protein Structure, Tertiary