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1 article(s) from McLeish, Michael J

Computational characterization of enzyme-bound thiamin diphosphate reveals a surprisingly stable tricyclic state: implications for catalysis

Ferran Planas,
Michael J. McLeish and
Fahmi Himo

Beilstein J. Org. Chem. 2019, 15, 145–159, doi:10.3762/bjoc.15.15

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Graphical Abstract

Scheme 1: The variety of forms of enzyme-bound ThDP.

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Figure 1: A) 2D representation of ThDP (blue) and the residues included in the active site models, and B) opt...

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Figure 2: Optimized structures of the states of ThDP in the absence of enzyme (model A). Relative energies ar...

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Figure 3: Optimized structures of the states of BFDC-bound ThDP in the absence of ligand (model B). Relative ...

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Figure 4: Optimized structures of the ThDP states for the model including the crystallographic water (model C...

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Figure 5: Optimized structures of the ThDP states in the BFDC active site containing the substrate, benzoylfo...

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Figure 6: Optimized structures of the ThDP states for the model including (R)-mandelate (model E). Relative e...

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Published 16 Jan 2019

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