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The design and molecular modeling work was carried out interactively in MacroModel (a) using the AMBER force field (dielectric constant of r) (b) to energy minimize the protein-ligand complexes. (a) MacroModel v.4.0: Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440.
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Calculations in Macromodel using the AMBER forcefield suggests a twist angle of 25° in 4-phenyl thiazole the value of which increases to 50° when a 5-methyl substituent is introduced.
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0009610076
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note
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+1 valine side chain are seen in the X-ray structure. Phosphopeptide residues are numbered relative to the position of phosphotyrosine which is denoted 0. Positive numbers are used for amino acids C-terminal to phosphotyrosine.
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14
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0009594347
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note
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50), respectively.
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