Fig. 4.

Ensemble averaged structural parameters along the reaction coordinate. (a) Phosphorus–oxygen distances within the DNA phosphate group. (b) Distance between the oxygen atom on the metal-bridging hydroxide and Zn1 or Zn2 ions. (c) Intermetal distances. (d) Zinc coordination distances of the phosphate moiety. (e) Zinc coordination pattern in the reactant (Top), transition state (Middle), and product (Bottom) structures. OP′ denotes the leaving group oxyanion; O* is the oxygen atom of the nucleophile; P is the phosphorus atom of the scissile phosphate group; and OP1, and OP2 are the two equatorial oxygen atoms coordinated to the Zn1 and Zn2 ions, respectively.