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. Author manuscript; available in PMC: 2012 Oct 1.
Published in final edited form as: Proteins. 2011 Aug 26;79(10):2900–2919. doi: 10.1002/prot.23128

Figure 4.

Figure 4

The valence bond structures representing the reactants, intermediates, and products, used for modeling the pol-β catalyzed nucleotide insertion reaction with (A) stepwise associative mechanism and (B) a concerted mechanism. Resonance states (I-IV) of A, corresponds to the initial proton transfer (PT) to bulk water mechanism and the resonance states (V-VII) of A corresponds to the PT to Asp256 mechanism. However, the concerted mechanism (B) is explored only for the PT to bulk water mechanism.