Intermolecular O...O Hydrogen Bonds in
E. coli L-asparaginase II Active Site

Chain A

In the active site largely made up from chain C, the aspartate ligand "flipped over" so that the main chain carboxylate group occupied a similar position to the side chain carboxyl group in the minimised structure. This transition occurred rapidly and without a significant gain in energy.

All oxygen...oxygen distances between the gamma-carboxylate group and the threonines became consistently too long for possible hydrogen bond formation by 5ps into the dynamics run.

In contrast, O...O distances between the main chain carboxylate group and the threonine hydroxyls were consistently close enough for hydrogen bonds to form for much of the simulation.

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