NDLI: A computational study of the phosphorylation mechanism of the insulin receptor tyrosine kinase.

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A computational study of the phosphorylation mechanism of the insulin receptor tyrosine kinase.

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A computational study of the phosphorylation mechanism of the insulin receptor tyrosine kinase.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Wong, Chung F. Zhou, Baojing
Description	Author Affiliation: Zhou B ( Department of Chemistry and Biochemistry, and Center for Nanoscience, University of Missouri-Saint Louis, One University Boulevard, Saint Louis, Missouri 63121, USA.)
Abstract	Although various groups have studied the phosphorylation mechanism of the insulin receptor tyrosine kinase (IRK), an unanimous picture has not yet emerged. In this work, we performed a computational study to gain further insights. We first built a structural model of the reactant complex with the guide of several crystal structures and previous computational studies of the cyclic AMP-dependent protein kinase. We then optimized the structure by performing geometry optimization using a quantum mechanical model containing nearly 300 atoms. A reaction path was then traced between the reactant and the product by using a multiple coordinate-driven method. The calculations mapped out a sequence of structural changes depicting the conversion of the reactant to the product. Analysis of the structural changes revealed the formation of a dissociative transition state and the involvement of a proton transfer from the hydroxyl group of the tyrosyl residue of the peptide substrate to a conserved aspartate in the active site of the enzyme. The proton transfer began well before the transition state was reached and finished only shortly before the product was completely formed. In addition, the formation of a hydrogen bonding network among Arg1136, Asp1132, the gamma-phosphate of ATP, and the tyrosine residue of the substrate appeared to hold the latter two in a near-attack position for reaction. The model estimated a reaction barrier of 14 kcal/mol, semiquantitatively in accord with experiment.
ISSN	10895639
e-ISSN	15205215
Journal	The Journal of Physical Chemistry A
Issue Number	17
Volume Number	113
Language	English
Publisher	American Chemical Society (United States)
Publisher Date	2009-04-30
Publisher Place	United States
Access Restriction	Open
Subject Keyword	Computer Simulation Models, Chemical Protein-Tyrosine Kinases Metabolism Catalytic Domain Crystallography, X-Ray Kinetics Models, Molecular Phosphorylation Chemistry Research Support, N.I.H., Extramural Physical chemistry
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

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