How Reactive are Druggable Cysteines in Protein Kinases?

Ernest Awoonor-Williams; Christopher Rowley

doi:10.26434/chemrxiv.5483368.v1

Biological and Medicinal Chemistry

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How Reactive are Druggable Cysteines in Protein Kinases?

10 October 2017, Version 1

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Abstract

This manuscript presents our molecular dynamics simulations of kinase proteins. The pKa's of cysteine residues in the active sites were computed using molecular dynamics simulations in order to access their reactivity towards covalent-modifier drugs.

Keywords

free energy perturbation

covalent modifier

irreversible inhibition

Michael addition

Chemistry

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How Reactive are Druggable Cysteines in Protein Kinases?

Ernest Awoonor-Williams, Christopher N. Rowley journal article

Journal of Chemical Information and Modeling , Volume 58, Issue 9

Online publication date: Aug 17, 2018

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Oct 10, 2017 Version 1

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The content is available under CC BY NC ND 4.0

DOI

10.26434/chemrxiv.5483368.v1

Funding

NSERC of Canada

Author’s competing interest statement

no conflict of interest

How Reactive are Druggable Cysteines in Protein Kinases?

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Now Published

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Funding

Author’s competing interest statement

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