Fig. 3. Analysis of the catalytic effects in Hsp90.

a Energy decomposition of the catalytic effects. The figure shows the energy difference relative to the wild-type calculation, obtained by switching off individual residue contributions, with the transition state (TS) region marked in yellow (see also Supplementary Fig. 3). b Reaction barrier for ATP hydrolysis at different Arg-32/Glu-33 distances (see also Supplementary Fig. 4). The energy barrier is ca. 20 kcal mol⁻¹ in the DFT models and thus slightly lower as compared with the QM/MM models with explicit treatment of the protein surroundings. c Arg-32/Glu-33 distance from MD simulations of the full-length Hsp90 dimer (in blue and black) and for the monomeric NM-domain model of Hsp90 (in cyan). All Arg-32/Glu-33 distances are measured between the Cζ (Arg-32) and Cδ (Glu-33).