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Figure 2
Scheme of the active site of TIM with the inhibitors PGA (left) and PGH (right), also showing the atom numbering of the inhibitor and the waters. The atoms shown were used as the quantum system for the QM/MM calculations. The overall charge of PGA and PGH is −3 and −2, respectively.

IUCrJ
Volume 8| Part 4| July 2021| Pages 633-643
ISSN: 2052-2525
https://doi.org/10.1107/S2052252521004619