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

09 September 2019, Version 2
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

Manuscript and supporting information outlining an analysis of an extended Brønsted relationship obtained from empirical valence bond simulations of substrate deprotonation catalyzed by wild-type and mutant variants of triosephosphate isomerase.

Keywords

triosephosphate isomerase
empirical valence bond
extended Brønsted relationship
computational enzymology
enzyme catalysis

Supplementary materials

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Kamerlin SupportingInformation
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Now Published

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 [opens in a new tab]
Yashraj S. Kulkarni, Tina L. Amyes, John P. Richard, Shina C. L. Kamerlin journal article
Journal of the American Chemical Society , Volume 141, Issue 40
Online publication date: Sep 11, 2019

Version History

Sep 09, 2019 Version 2

Version Notes

Version 2.0: Revised submission.

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The content is available under CC BY 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.9547085.v2
D O I: 10.26434/chemrxiv.9547085.v2 [opens in a new tab]

Funding

Vetenskapsrådet 2015-04298
National Institutes of Health GM03597
National Institutes of Health GM116921
Knut and Alice Wallenberg Foundation 2013.0124
Knut and Alice Wallenberg Foundation 2018.0140
Human Frontier Science Program RGP0041/2017
Sven and Lilly Lawski Foundation (PhD Fellowship to YK)
Swedish National Infrastructure for Computing 2017/12-11
Swedish National Infrastructure for Computing 2018/2-3

Author’s competing interest statement

No conflict of interest.

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