Fig. 6.

Stabilization of everted phosphate-binding region by docking hits. A–C) The ligand-bound Mac1 crystal structures are shown in gray with Phe132 highlighted in blue. The Gly130-Phe132 loop of the Mac1 apo structure is depicted in green. Experimentally determined ligand-binding poses are shown in red. D) Predicted binding poses of molecules docked against the Z4305-bound Mac1 structure (PDB 5SOP). E) Crystal structure of Z3122 (red) bound to Mac1 (gray) compared to the predicted complex (Mac1 in blue, Z3122 in green). The PanDDA event map is shown around the ligand (blue mesh contoured at 2 σ). The Hungarian RMSD between solved and docked binding poses was calculated with DOCK6. F) Chemical structure of Z3122. G) HTRF-derived ADPr-peptide competition curve of Z3122. Data are presented as the mean ± SEM of three technical repeats.