Figure 3

Man5B-substrate interaction. A. Average number of hydrogen bonds between Man5B and cellohexaose (red) and Man5B and mannohexaose (green). Simulations with mannohexaose and cellohexaose were repeated three times with slightly different initial configurations leading to similar results (data not shown). The average was calculated every 0.2 ns for all trajectory frames saved from the simulation for each system. B. Illustration of the Man5B catalytic site showing the amino acids that interacted most strongly with the substrates. C. Illustration detailing the amino acids that exhibited closest contact with the substrates.