Fig. 3

Molecular Dynamics Analyses of G8A-G41A-G44A-G55A mutant. a Comparison of the backbone RMSD of the WT and the GAx4 mutant. b1 Comparison of the initial (red) and intermediate (37.000 to 37.005 ns, in blue) structures of the GAx4 mutant. The inhibitor (Inh) represented in licorice. The mutated residues G8A-G41A-G44A-G55A in green (on the cartoon). b2 Rotated view with the catalytic dyad indicated. c Number of H-bonds (smoothed as running average over 5 ns or 500 frames) as donor and as acceptor between the WT and the GAx4 mutant with the inhibitor along the dynamics. d1 Depletion of the contacts to the inhibitor in the GAx4 mutant (red) with respect to the WT (black) directly due to the G44A substitution, the backbone O with the backbone H of the inhibitor residue AAR213 is weakened. d2 G44A substitution causes that the salt bridge involving the contiguous D45 with AAR213 is weakened. d3 G8A substitution causes a weakened H-bond involving T182 alcohol O with AAR213. e Cartoon of 2IFW showing interactions lost or weakened in the GAx4 mutant as shown in D1-D3