Uncovering the Role of Key Active-Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalyzed by Wild-Type and Variants of Triosephosphate Isomerase

[Image: see text] We report results of detailed empirical valence bond simulations that model the effect of several amino acid substitutions on the thermodynamic (ΔG°) and kinetic activation (ΔG(⧧)) barriers to deprotonation of dihydroxyacetone phosphate (DHAP) and d-glyceraldehyde 3-phosphate (GAP)...

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Bibliographic Details
Published in:J Am Chem Soc
Main Authors: Kulkarni, Yashraj S., Amyes, Tina L., Richard, John P., Kamerlin, Shina C. L.
Format: Artigo
Language:Inglês
Published: American Chemical Society 2019
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC7032883/
https://ncbi.nlm.nih.gov/pubmed/31508957
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.9b08713
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