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Solution conformations of Zika NS2B-NS3pro and its inhibition by natural products from edible plants

Fig 4

Binding pockets of six natural products on Zika NS2B-NS3pro.

(A) The crystal structure (PDB code of 5LC0) of Zika NS2B-NS3pro determined with an active site inhibitor cn-716 (in spheres); to which six natural products (in sticks) were docked. Green, red and yellow are used respectively to color loop, helix and β-strand of NS3pro domain, while brown, cyan and purple are respectively for loop, helix and β-strand of NS2B. (B) Zika NS2B-NS3pro in complex with cn-716 and six natural products in which NS2B is displayed in ribbon and NS3pro domain in the electrostatic potential surface. (C) cn-716 and six natural products in complex with NS2B in the electrostatic potential surface. For clarity, only NS2B is displayed in the electrostatic potential surface. Yellow arrow is used to indicate the NS2B region which contacts cn-716 on the one side and the natural product inhibitors on the other. Expanded binding pockets of Zika NS2B-NS3pro in complex with all six compounds (D); with five flavonoids (E); with Myricetin and Curcumin (F); and only with Curcumin in spheres (G).

Fig 4

doi: https://doi.org/10.1371/journal.pone.0180632.g004