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note
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All calculations were performed using Discover 2.98/InsightII with CVFF force field as described by Hagler, A. T.; Lifson, S.; Dauber, P. J. Am. Chem. Soc. 1979, 101, 5122. The crystal structure of YopH having a pTyr mimetic-containing hexapeptide bound was used as the computational model (1QZ0.pdb). The synthetic tripeptide inhibitor 21 was built from the coordinates of this pTyr mimetic-containing hexapeptide as found in the crystal structure using the Builder module in Insight II. The computational complex model was solvated using a solvent sphere of water extending 25.0 Å around the side chain sulfur atom of Cys403. The system was initially minimized using 500 steps of steepest decent and 2000 steps of conjugated gradient with a 14.0 Å nonbonded cutoff distance.
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