How Reactive are Druggable Cysteines in Protein Kinases?

Ernest Awoonor-Williams; Christopher Rowley

doi:10.26434/chemrxiv.5483368.v1

Biological and Medicinal Chemistry

Search within Biological and Medicinal Chemistry

How Reactive are Druggable Cysteines in Protein Kinases?

10 October 2017, Version 1

Working Paper

Show author details

This content is a preprint and has not undergone peer review at the time of posting.

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

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here .

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Now Published

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

Version History

Oct 10, 2017 Version 1

Metrics

5,332

1,200

Views

Downloads

Citations

License

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?

Authors

Abstract

Keywords

Comments

Now Published

Version History

Metrics

License

DOI

Funding

Author’s competing interest statement

Share