Electrostatic steering enhances the rate of cAMP binding to phosphodiesterase: Brownian dynamics modeling

Protein Science : a Publication of the Protein Society
Yu-Ming M HuangJ Andrew McCammon

Abstract

Signaling in cells often involves co-localization of the signaling molecules. Most experimental evidence has shown that intracellular compartmentalization restricts the range of action of the second messenger, 3'-5'-cyclic adenosine monophosphate (cAMP), which is degraded by phosphodiesterases (PDEs). The objective of this study is to understand the details of molecular encounter that may play a role in efficient operation of the cAMP signaling apparatus. The results from electrostatic potential calculations and Brownian dynamics simulations suggest that positive potential of the active site from PDE enhances capture of diffusing cAMP molecules. This electrostatic steering between cAMP and the active site of a PDE plays a major role in the enzyme-substrate encounter, an effect that may be of significance in sequestering cAMP released from a nearby binding site or in attracting more freely diffusing cAMP molecules.

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Citations

Apr 20, 2016·The Journal of Physical Chemistry. B·Rohith R MohanDimitrios Morikis
May 10, 2017·Journal of the American Chemical Society·Masaaki AkamatsuStefan Matile
Apr 2, 2019·Current Topics in Medicinal Chemistry·Mayasah Y Al-Nema, Anand Gaurav
Nov 3, 2017·Protein Science : a Publication of the Protein Society·Yu-Ming M HuangJ Andrew McCammon
Aug 19, 2017·The Journal of Physical Chemistry. B·Jan M AntosiewiczMaciej Długosz
Nov 28, 2018·The Journal of Physical Chemistry. B·Jan M Antosiewicz, Maciej Długosz
Sep 30, 2020·Journal of Chemical Information and Modeling·Anupam Mondal, Arnab Bhattacherjee
Sep 22, 2021·The Journal of Physical Chemistry. B·Beata Wielgus-KutrowskaJan M Antosiewicz

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