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Paulo Robson M. Sousa, Nelson Alberto N. de Alencar, Anderson H. Lima, Jerônimo Lameira and Cláudio Nahum Alves Protein–Ligand Interaction Study of CpOGA in Complex with GlcNAcstatin Chemical Biology & Drug Design 81

Article first published online: 27 NOV 2012 | DOI: 10.1111/cbdd.12078

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Hybrid QM/MM, molecular dynamics simulations and potential of mean force were employed to study the interactions established between GlcNAcstatin and a bacterial O-GlcNAcase enzyme. The result shows that a strong interaction. The results suggest that GlcNAcstatin (protonated) shows a tight interaction with Asp-298 (catalytic residue).

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