Role of Ligand-Driven Conformational Changes in Enzyme Catalysis : Modeling the Reactivity of the Catalytic Cage of Triosephosphate Isomerase

Autor: Kulkarni, Yashraj S., Liao, Qinghua, Bylehn, Fabian, Amyes, Tina L., Richard, John P., Kamerlin, Shina C. Lynn

We have previously performed empirical valence bond calculations of the kinetic activation barriers, Delta G(calc) double dagger, for the deprotonation of complexes between TIM and the whole substrate glyceraldehyde-3-phosphate (GAP, Kulkarni et al.

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Role of Ligand-Driven Conformational Changes in Enzyme Catalysis: Modeling the Reactivity of the Catalytic Cage of Triosephosphate Isomerase.

Autor: Kulkarni YS; Science for Life Laboratory, Department of Cell and Molecular Biology , Uppsala University , BMC Box 596, S-751 24 Uppsala , Sweden., Liao Q; Science for Life Laboratory, Department of Cell and Molecular Biology , Uppsala University , BMC Box 596, S-751 24 Uppsala , Sweden., Byléhn F; Science for Life Laboratory, Department of Cell and Molecular Biology , Uppsala University , BMC Box 596, S-751 24 Uppsala , Sweden.; Department of Chemical Engineering , University College London , Torrington Place , London WC1E 7JE , United Kingdom., Amyes TL; Department of Chemistry , University at Buffalo, SUNY , Buffalo , New York 14260-3000 , United States., Richard JP; Department of Chemistry , University at Buffalo, SUNY , Buffalo , New York 14260-3000 , United States., Kamerlin SCL; Science for Life Laboratory, Department of Cell and Molecular Biology , Uppsala University , BMC Box 596, S-751 24 Uppsala , Sweden.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2018 Mar 21; Vol. 140 (11), pp. 3854-3857. Date of Electronic Publication: 2018 Mar 13.