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. Author manuscript; available in PMC: 2020 Apr 19.
Published in final edited form as: ACS Infect Dis. 2019 Sep 18;5(11):1952–1962. doi: 10.1021/acsinfecdis.9b00284

Figure 7. Molecular docking of R856932 in EV-D68 viral capsid protein VP1.

Figure 7.

(A) X-ray crystal structure of EV-D68 (Fermon CA62–1) capsid proteins in complex with pleconaril (PDB: 4WM7).25 VP1, VP2 and VP3 were colored as green, cyan, and grey, respectively. R856932-selected resistant mutants VP1-A129V, VP1-A45V, and VP2-T139A, as well as the pleconaril-resistant mutant VP1-V81A, were labeled and the side chains were shown as spheres. (B) Ligand interaction diagram of R856932 in the pleconaril binding site in VP1. The figure was generated in Schrödinger Glide. Note that A117 in the crystal structure corresponds to A129 in the conventional numbering. (C) Docking model of R856932 in VP1. VP1-A129 side chain was shown as spheres. (D) Overlay of R856932 and pleconaril in the canyon region of VP1. Docking was performed using Schrödinger Glide standard precision.