Figure 8.

Putative subsites in XacMan2A. A, representation of XacMan2A catalytic interface (contoured in green) with a docked mannohexaose (zoomed image, pink carbon atoms), indicating the putative subsites and key residues. Residues surrounding the sugar are represented as sticks with green carbon atoms. Hydrogen bonds are represented with traced lines. B, calculated relative binding free energies of XacMan2A with MOS (M2, M4, and M6) according to molecular dynamics simulations. *, p < 0.1. Error bars, S.D.