AMBER parameters and topology data of 2-pentylpyrrole adduct of arginine with 4-hydroxy-2-nonenal

Alvíz‐Amador, Antistio; Galindo‐Murillo, Rodrigo; Pérez-González, Humberto; Rodríguez-Cavallo, Erika; Vivas‐Reyes, Ricardo; Méndez-Cuadro, Darío

doi:10.1016/j.dib.2020.105294

Cited by 2 publications

(1 citation statement)

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“…The third replicate of CD39-ADP complex was extended by an additional 0.5 µs to determine whether it reached stability. The ligand charges were parameterized using the antechamber module ( GAFF forcefield) 29 . Note that the ligands are charged at physiological pH (see Supplementary Fig.…”

Section: Methodsmentioning

confidence: 99%

Human soluble CD39 displays substrate inhibition in a substrate-specific manner

Vadlamani,

Gunasinghe,

Chee

et al. 2023

Sci Rep

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CD39 (ectonucleoside triphosphate diphosphohydrolase-1; ENTPD1) metabolizes extracellular ATP and ADP to AMP. AMP is subsequently metabolized by CD79 to adenosine. CD39 activity is therefore a key regulator of purinergic signalling in cancer, thrombosis, and autoimmune diseases. In this study we demonstrate that soluble, recombinant CD39 shows substrate inhibition with ADP or ATP as the substrate. Although CD39 activity initially increased with increasing substrate concentration, at high concentrations of ATP or ADP, CD39 activity was markedly reduced. Although the reaction product, AMP, inhibits CD39 activity, insufficient AMP was generated under our conditions to account for the substrate inhibition seen. In contrast, inhibition was not seen with UDP or UTP as substrates. 2-methylthio-ADP also showed no substrate inhibition, indicating the nucleotide base is an important determinant of substrate inhibition. Molecular dynamics simulations revealed that ADP can undergo conformational rearrangements within the CD39 active site that were not seen with UDP or 2-methylthio-ADP. Appreciating the existence of substrate inhibition of CD39 will help the interpretation of studies of CD39 activity, including investigations into drugs that modulate CD39 activity.

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Section: Methodsmentioning

confidence: 99%