Fig. 8.

Probing neutral functional groups in the Mac1 oxyanion subsite. A) Design strategy of analog set. B) Chemical structures of most potent hits. C) Crystal structure of Mac1 bound to SRH-0015. ADPr and the water-mediated hydrogen bond to the oxyanion subsite are shown for reference (PDB 7KQP, transparent cyan sticks/spheres). Both of the trans stereoisomers were modeled: the (S,R) is colored dark red and the (R,S) isomer is colored salmon. PanDDA event maps are shown around the ligand (blue mesh contoured at 2 σ). D) Crystal structure of the Mac1-LRH-0003 complex.