Extended Data Fig. 1: Fluorofolin predicted binding to P. aeruginosa DHFR. | Nature Microbiology

Extended Data Fig. 1: Fluorofolin predicted binding to P. aeruginosa DHFR.

From: A folate inhibitor exploits metabolic differences in Pseudomonas aeruginosa for narrow-spectrum targeting

Extended Data Fig. 1

(a) Superimposition PA DHFR on 6XG5 to locate the binding site. PA DHFR in cyan, 6XG5 in yellow, NADPH in orange, and TMP in green (b) Molecular docking of fluorofolin with PA DHFR and the cofactor NADPH. The figure shows the lowest-scoring pose as predicted by AutoDock Vina. Fluorofolin, PA DHFR and NADPH are shown in pink, cyan and orange, respectively. (c) Molecular docking of TMP with PA DHFR and the cofactor NADPH. The figure shows the lowest-scoring pose as predicted by AutoDock Vina. TMP, PA DHFR and NADPH are shown in green, cyan and orange, respectively. (d) Polar interaction between fluorofolin with the neighboring residues LEU-23, ILE-8 and ASP-30. All figures are rendered using PyMOL70.

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