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. Author manuscript; available in PMC: 2019 Sep 11.
Published in final edited form as: Org Biomol Chem. 2018 Sep 11;16(35):6450–6459. doi: 10.1039/c8ob01565a

Fig. 5. RoqN substrates and modeling.

Fig. 5.

(A) Bound SAH in the RoqN active site. The electron density (3.0σ) was calculated from coefficients of the form Fo - Fc where SAH was omitted from the phase calculation and refinement. (B) Glandicoline B (white) was modeled into the RoqN active site (green) using Autodock Vina. SAM was modeled manually using the electron density for SAH followed by real space refinement. The lowest energy dock (−9.4 kcal/mol, shown) gave a close distance (3.6Å) between the donor methyl and the acceptor hydroxylamine in the expected near linear arrangement. The conserved Tyr20 is not positioned to activate the acceptor hydroxylamine. (C) Space-filling representation shows the open nature of the RoqN active site.