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. 2020 May 12;21(10):3426. doi: 10.3390/ijms21103426

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Lowest-energy docked poses of (E,E)-α-farnesene, (E)-β-farnesene, (E,E)-farnesol, and (E)-nerolidol with SARS-CoV-2 endoribonuclease (PDB: 6VWW). (A) Ribbon structure of the enzyme and (E,E)-α-farnesene (green), (E)-β-farnesene (aqua), (E,E)-farnesol (magenta), and (E)-nerolidol (orange). (B) Solid structure of the enzyme showing (E,E)-α-farnesene (green), (E)-β-farnesene (aqua), (E,E)-farnesol (magenta), and (E)-nerolidol (orange) in the binding cleft. (C) Lowest-energy docked pose of (E,E)-α-farnesene in the binding site. (D) Lowest-energy docked pose of (E)-β-farnesene in the binding site. (E) Lowest-energy docked pose of (E,E)-farnesol in the binding site. (F) Lowest-energy docked pose of (E)-nerolidol in the binding site. Hydrogen bonds are indicated with blue dashed lines.

Lowest-energy docked poses of (E,E)-α-farnesene, (E)-β-farnesene, (E,E)-farnesol, and (E)-nerolidol with SARS-CoV-2 endoribonuclease (PDB: 6VWW). (A) Ribbon structure of the enzyme and (E,E)-α-farnesene (green), (E)-β-farnesene (aqua), (E,E)-farnesol (magenta), and (E)-nerolidol (orange). (B) Solid structure of the enzyme showing (E,E)-α-farnesene (green), (E)-β-farnesene (aqua), (E,E)-farnesol (magenta), and (E)-nerolidol (orange) in the binding cleft. (C) Lowest-energy docked pose of (E,E)-α-farnesene in the binding site. (D) Lowest-energy docked pose of (E)-β-farnesene in the binding site. (E) Lowest-energy docked pose of (E,E)-farnesol in the binding site. (F) Lowest-energy docked pose of (E)-nerolidol in the binding site. Hydrogen bonds are indicated with blue dashed lines.