Extended Data Fig. 7: A catalytically relevant hydrogen bond network in DA7.
From: Efficient Lewis acid catalysis of an abiological reaction in a de novo protein scaffold
Molecular dynamics simulations of INT1-endo bound to DA7 show fluctuations in hydrogen bond distances between a, the 3-vinylindole moiety of the ligand and Gln80, b, Gln80 and Gln31, and c, Gln31 and Tyr84. Gln80 maintains hydrogen bonding interactions with both the ligand and Gln31 throughout the simulation, whereas Gln31 and Tyr84 interact for fraction of the time.
