Fig. 4. Molecular dynamics simulations demonstrating different water accessibility of the ester bond in C1WT and C1CP under pulling force.
a Cartoon representation of the three-dimensional structure of C1WT under the pulling force of 1500 pN. The residues Thr-11 and Gln-141 forming the ester bond were also shown by sticks representation. Three-dimensional structure of C1WT shown by sphere representation without force (b) and under the pulling force of 1500 pN (c). d Three-dimensional structure of C1CP under the pulling force of 1500 pN shown by sphere representation. For clarity, the zoom-in structure was also shown. The residues Thr-11 and Gln-141 were colored in red in b–d. e Distribution of the number of water molecules within 5 Å from the Oε1 atom of the Gln-141 for C1WT (blue) and C1CP (orange) at the constant pulling force of 1500 pN. For comparison, the result for C1WT (black) without applying force was also shown. Source data are provided as a Source Data file.