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. Author manuscript; available in PMC: 2017 Jul 1.
Published in final edited form as: Biophys Chem. 2016 May 18;214-215:54–60. doi: 10.1016/j.bpc.2016.05.006

Fig. 3.

Fig. 3

Key players of the metalloprotein and the pulling centers for SMD runs. Shown in the left panel are the zinc ion and three aromatic nitrogens of His 94, 96, and 119, represented as spheres for the computation of Zn2+ binding interactions. The three zinc-coordinating residues are shown in licorices colored by atom names. Shown in the right panel are the three pulling centers [the zinc ion and the N1 and N4 atoms of AZM represented as spheres] for the computation of AZM binding affinity. Colors: H, white; C, cyan; N, blue; O, red; S, yellow; and Zn, gray.