The transcription factor and cell cycle regulator p53 is marked for degradation by the ubiquitin ligase MDM2. The interaction between these 2 proteins is mediated by a conserved binding motif in the disordered p53 transactivation domain (p53TAD) and the folded SWIB domain in MDM2. The conserved motif in p53TAD from zebrafish displays a 20-fold weaker interaction with MDM2, compared to the interaction in human and chicken. To investigate this apparent difference, we tracked the molecular evolution of the p53TAD/MDM2 interaction among ray-finned fishes (Actinopterygii), the largest vertebrate clade. Intriguingly, phylogenetic analyses, ancestral sequence reconstructions, and binding experiments showed that different loss-of-affinity changes in the canonical binding motif within p53TAD have occurred repeatedly and convergently in different fish lineages, resulting in relatively low extant affinities (KD = 0.5 to 5 μM). However, for 11 different fish p53TAD/MDM2 interactions, nonconserved regions flanking the canonical motif increased the affinity 4- to 73-fold to be on par with the human interaction. Our findings suggest that compensating changes at conserved and nonconserved positions within the motif, as well as in flanking regions of low conservation, underlie a stabilizing selection of "functional affinity" in the p53TAD/MDM2 interaction. Such interplay complicates bioinformatic prediction of binding and calls for experimental validation. Motif-mediated protein-protein interactions involving short binding motifs and folded interaction domains are very common across multicellular life. It is likely that the evolution of affinity in motif-mediated interactions often involves an interplay between specific interactions made by conserved motif residues and nonspecific interactions by nonconserved disordered regions.
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http://dx.doi.org/10.1093/molbev/msae018 | DOI Listing |
J Chem Theory Comput
January 2025
State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Molecular docking is a crucial technique for elucidating protein-ligand interactions. Machine learning-based docking methods offer promising advantages over traditional approaches, with significant potential for further development. However, many current machine learning-based methods face challenges in ensuring the physical plausibility of generated docking poses.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
State Key Laboratory of Fire Science, University of Science and Technology of China, 443 Huangshan Road, Hefei 230027, P. R.China.
The next generation of stretchable electronics seeks to integrate superior mechanical properties with sustainability and sensing stability. Ionically conductive and liquid-free elastomers have gained recognition as promising candidates, addressing the challenges of evaporation and leakage in gel-based conductors. In this study, a sustainable polymeric deep eutectic system is synergistically integrated with amino-terminated hyperbranched polyamide-modified fibers and aluminum ions, forming a conductive supramolecular network with significant improvements in mechanical performance.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Department of Chemical Engineering, University of Patras, Patras 26504, Greece.
Energy-efficient separation of light alkanes from alkenes is considered as one of the most important separations of the chemical industry today due to the high energy penalty associated with the applied conventional cryogenic technologies. This study introduces fluorine-doped activated carbon adsorbents, where elemental fluorine incorporation into the carbon matrix plays a unique role in achieving high ethane selectivity. This enhanced selectivity arises from specific interactions between surface-doped fluorine atoms and ethane molecules, coupled with porosity modulation.
View Article and Find Full Text PDFAge Ageing
January 2025
Department of Neurology, Xuanwu Hospital, Capital Medical University, Beijing, China.
Background: A mobile cognition scale for community screening in cognitive impairment with rigorous validation is in paucity. We aimed to develop a digital scale that overcame low education for community screening for mild cognitive impairment (MCI) due to Alzheimer's disease (AD) and AD.
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Nat Prod Res
January 2025
Department of Bioengineering and Biotechnology, Birla Institute of Technology, Ranchi, Jharkhand, India.
Current study investigates the medicinal applications of (Palash), the state flower of Jharkhand, India, focusing on synthesising biomodified copper oxide nanoparticles (CuO-NPs) and its antifungal properties. Flavonoid content in the flower extract was quantified by aluminium chloride colorimetric analysis. CuO-NPs were synthesised via co-precipitation method and then modified with methanolic flower extract.
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