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Illustration of zinc chelation modes and the hydrogen bond network for each model from our QM/MM MD simulations. C.N. means the Coordination Number between zinc and hydroxamate. C.N. is 1 if Zn-N ≤ 2.15 Å, equals 0 if Zn-N ≥ 2.40 Å, and is a linear scalar between 0 and 1 if Zn-N is between 2.15 and 2.40 Å. Similarly, the values of 2.20 and 2.60 are used for Zn-O, respectively. These values are chosen based on very recent analysis on databases of zinc enzyme structures database.39
