Figure 4
From: Sequence diversity of NanA manifests in distinct enzyme kinetics and inhibitor susceptibility
Active site of NanA D39 (A,B) and NanA Model_CJ9400 (C,D) with ligands DANA (A,C) and oseltamivir (B,D). (A) The DANA docking result (blue) for D39 shows high similarity to the experimental pose (grey; PDB code 3h73). (B) Docking pose of oseltamivir (blue) compared to the experimental structure (grey; PDB code 2ya8) shows good overlap although the structural shift (arrow) of the flexible region (highlighted in light cyan) is not completely captured in the docking experiment. (C) Selected binding pose for DANA in Model_CJ9400 revealed a decrease of hydrogen bonds in comparison to DANA in complex with D39. (D) Oseltamivir forms charged interactions with D372 and fits with the pentoxy moiety next to V442 without rearrangement. Hydrogen bonds are highlighted with orange lines. Mutation sites in Model_CJ9400 (C,D) are shown in red.
