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. Author manuscript; available in PMC: 2021 Aug 15.
Published in final edited form as: Bioorg Med Chem. 2020 Jun 30;28(16):115607. doi: 10.1016/j.bmc.2020.115607

Table 1.

Comparison of proteins, substrate sequences, presence of activator, experimental data, and simulation results of three MD systems.

MD System Protein Substrate Activator Experimental enzyme activity MD simulation results
Y306 conformer Substrate binding
1 HDAC8 RHK(ac)K(ac)AMC - Low Inactive Loose
2 HDAC8 RHK(ac)K(ac)AMC TM-2–51 Recurred Activate Tight
3 HDAC8 ISK(ac)FDa - Normal Activate Tight
4 HDAC1 RHK(ac)K(ac)AMC - Normal Activate Tight
a

Native substrate of HDAC8 [25]