Comparative molecular field analysis of protein tyrosine phosphatase low-molecular-weight substrates |
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Authors: | Traian Sulea Enrico O Purisima |
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Institution: | a Biotechnology Research Institute, National Research Council of Canada, 6100 Royalmount Avenue Montréal, QC H4P 2R2 Canada |
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Abstract: | A set of 25 low-molecular-weight substrates for protein tyrosine phosphatase PTP1 has been investigated by comparative molecular field analysis (CoMFA). The quality of the model was assessed by cross-validations, predictions for a test set of substrates, bootstrapping, randomization of biological data, grid characteristics tests, and comparison with the X-ray-determined binding site of a closely related enzyme. The CoMFA study provides new insight into the steric and electrostatic factors influencing binding around the active site in protein tyrosine phosphatase and complement existing information available from X-ray data. |
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Keywords: | Protein tyrosine phosphatases Substrates CoMFA |
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