Fig. 2

Computational predicted binding mode of TY-011 with Aurora A and Aurora B. a Proposed binding mode of TY-011 with Aurora A in the last snapshot of 30 ns molecular dynamic simulations. b Proposed binding mode of TY-011 with Aurora B in the last snapshot of 30 ns molecular dynamic simulations. Bind free energies of TY-011 to Aurora A or Aurora B were calculated by the SIE method. ΔG_bind is the calculated binding free energy; ΔE_vdW and ΔE_Coulomb are contributions of van der Waals and Coulomb interactions to ΔG_bind, ΔG_{Reaction Field} and ΔG_Cavity describe differences in the reaction field energy and molecular surface area upon inhibitor binding