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Figure 5
Volumetric maps of solvent content at the T2Cu during MD simulations. The figure shows the frame-averaged water occupancy over the 50 ns trajectory for (a) Asp98 and (b) Asp98p. The enhanced mobility and the shift in the position of the HisCAT and AspCAT residues in the Asp98p protein increases the access of solvent flowing through the inter-domain cleft to the T2Cu. This is also a feasible route for the entry or exit of the substrate and product during catalysis.

IUCrJ
Volume 4| Part 4| July 2017| Pages 495-505
ISSN: 2052-2525
https://doi.org/10.1107/S2052252517007527