Fig. 6: Release of L-tyrosine cleavage products. | Nature Communications

Fig. 6: Release of L-tyrosine cleavage products.

From: L-tyrosine-bound ThiH structure reveals C–C bond break differences within radical SAM aromatic amino acid lyases

Fig. 6

a Cα–Cβ distance scan in quantum models restricted to about 300 atoms extracted along the trajectory of the 250-ns MD simulation of L-Tyr bound TcThiH (see Supplementary Methods); the corresponding simulation time is given for each curve from 32.5 to 245 ns. The scan depicted as a red line with red triangles was calculated on the same 300 atoms but extracted from the QM/MM product model we obtained (Fig. 4a). b The crystal structure of TcThiH active site (C, N, O, H in orange, blue, red and light gray, respectively) is superimposed to the structure corresponding to the geometry optimization of the last point of the scan of the 180-ns products (C, N, O, H in gray, blue, red and light gray, respectively). In the zoom of the L-Tyr (and products) binding site, the spin density is shown for the 180-ns product structure.

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