File Name : figs1_r1.pdf Caption : (a) schematic view depicting the 8.0 å radius around a272 xyl residue and (b) the selection of some xbp amino acids within the r = 2.5, 6.0, 7.5 and 8.0 å. File Name : figs2_r1.pdf Caption : (a) linear regression between the open-close distances, calculated from essential dynamics filtered trajectories according to the methodology, for xbp and xylanase. xyl_free (right) and xyl_bound (left) states. the p-values for the linear regression models were < 0.0001. (b) distances between the center of mass of xbp α-helixes (h1 to h9) and xylanase domain for xyl_free (orange bars) and xyl_{_bound} (green bars). File Name : figs3_r1.pdf Caption : (a) histogram of water molecules frequency into the interfacial region over simulated time with a bin size of 100 ps. (b) schematic view depicting the interfacial waters molecules for (b) xyl_free (orange) and (c) xyl_bound (green) states. File Name : figs4_r1.pdf Caption : supperposing structure of two domains, a) xbp and b) xylanase on the xyl-xbp chimera for xyl_bound (green) and xyl_free (orange) states. File Name : figs5_r1.pdf Caption : supperposing structure of the amino acids forming the chimera interface in xyl_bound (green) and xyl_free (orange) showing their difference in the position.