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. 2020 Dec 7;11:6251. doi: 10.1038/s41467-020-20022-5

Fig. 4. Molecular dynamics (MD) simulations of NasF5053 (WT), NasF5053-Q65I-A86G, NasF5053-S284A-V288A and NasF5053-A86K-V288P in the presence of the substrate cWL-PL-E and the cWL-PL-U radical (Int1).

Fig. 4

CpdI and CpdII are compound I and compound II, respectively. In a cartoon representation, selected active site residues are shown as sticks. a Superposition of WT NasF5053 (gray) and NasF5053-Q65I-A86G (pink). b Superposition of WT NasF5053 (gray) and NasF5053-S284A-V288A (salmon pink). c Superposition of WT NasF5053 (gray) and NasF5053-A86K-V288P (cyan). d Distances between N10 and C2 of the cWL-PL-U radical in WT NasF5053 (blue), NasF5053-Q65I-A86G (orange), and NasF5053-S284A-V288A (green). e C2–C3–C12–N10 dihedral angles of the cWL-PL-U radical in WT NasF5053 (blue), NasF5053-S284A-V288A (green), and NasF5053-A86K-V288P (red). f RMSF values of the cWL-PL-U radical in WT NasF5053 (blue), NasF5053-Q65I-A86G (brown), NasF5053-S284A-V288A (green), and NasF5053-A86K-V288P (red). For atom numbers, see the cWL-PL-U radical (int1) in the top panel.