Figure 8.

Proposed binding poses of analogs from MD simulation with Efγ-CA. (A) Binding pose for AZM (green sticks). Residues associated with binding interactions are in sticks and labeled. Water molecules associated with binding interactions shown as red and white sticks. Predicted interactions shown as yellow dashed lines. Ni²⁺ ion shown as gray sphere. (B) Predicted binding pose for 22 (cyan sticks). (C) Predicted binding pose for 26 (yellow sticks). (D) Surface electrostatic map for Efγ-CA with ligands overlaid to show different in predicted binding modes. Blue surface indicates net positive charge and red surface indicates net negative charge. Images generated using PyMol.