Fig. 6: The structural consequences of complexation with NP-020560 on H. pylori GR dynamics.
From: Decrypting a cryptic allosteric pocket in H. pylori glutamate racemase
a Acidification of Cα carbon of glutamate substrate due to protonation of Cα-carboxylate oxygen by catalytic Cys-181. This has been shown in previous studies to be an important dynamical element in H. pylori GR. b Plot of near attack geometries for Cα deprotonation for MD simulation with H. pylori GR bound D-Glu (Cys-S-----H---Cα angle, and Cys-S------Cα distance). c Plot of near attack geometries for Cα deprotonation for MD simulation with H. pylori GR bound to NP-020560 and D-Glu (Cys-S-----H---Ca angle, and Cys-S------Cα distance).
