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Density functional theory study of proton transfer in carbonic anhydrase

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Chinese Science Bulletin

Abstract

Proton transfer in carbonic anhydrase II has been studied at the B3LYP/6-31G(D) level. The active site model consists of the zinc ion, four histidine residues, two threonine residues, and three water molecules. Our calculations showed that the proton of the zinc-bound water molecule could be transferred to the nearest water molecule and an intermediate containing H3O+ is then formed. The intermediate is only 1.3 kJ·mol−1 above the reactant complex, whereas the barrier height for the proton transfer is about 8.1 kJ·mol−1.

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Authors and Affiliations

  1. Department of Chemistry, Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, Nanjing University, 210093, Nanjing, China

    Lidong Zhang & Daiqian Xie

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  1. Lidong Zhang
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  2. Daiqian Xie
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Correspondence to Daiqian Xie.

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Zhang, L., Xie, D. Density functional theory study of proton transfer in carbonic anhydrase. Chin. Sci. Bull. 50, 2557–2559 (2005). https://doi.org/10.1360/982005-485

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  • DOI: https://doi.org/10.1360/982005-485

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