Figure 4.

Water arrangements near core groups A and B. (A) Configuration observed in PvNMT-9c complex resembles that in complex with 1 (arrangement in chain C is shown). (B) Configuration in PvNMT-10b complex involves one less water, similar to that of inhibitor-free enzyme (PDB 4B10(29)) (arrangement in chain B is shown). In both panels, a water was assigned to the peak nearest the nitrogen atom of the core B pyridine (see main text discussion). 2Fo-Fc electron density maps are shown at a contour level of approximately 1σ.