Triosephosphate isomerase (TIM) has a conserved salt bridge 20 A away from both the active site and the dimer interface. In this study, four salt bridge mutants of Trypanosoma brucei brucei TIM were characterized. The folding and stability of the mutants are impaired compared to the wild-type enzyme. This salt bridge is part of a hydrogen bonding network which tethers the C-terminal beta7alpha7beta8alpha8 unit to the bulk of the protein. In the variants D227N, D227A, and R191S, this network is preserved, as can be deduced from the structure of the R191S variant. In the R191A variant, the side chain at position 191 cannot contribute to this network. Also the catalytic power of this variant is most affected.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1016/s0014-5793(02)02639-x | DOI Listing |
Molecules
January 2025
Department of Chemical Engineering, Imperial College London, London SW7 2AZ, UK.
This study investigates the efficacy of polyacrylamide-based polymers, specifically hydrolysed polyacrylamide (HPAM), in reducing solids production within carbonate reservoirs. Building on our earlier simulation approach, molecular simulations were conducted to examine how these polymers adsorb onto calcite, the main mineral found in carbonate formations. The adsorption process was affected by several factors, including polymer molecular weight, charge density, temperature, and salinity.
View Article and Find Full Text PDFInt J Mol Sci
January 2025
Functional Dairy Products Engineering Laboratory of Gansu Province, College of Food Science and Engineering, Gansu Agricultural University, Lanzhou 730070, China.
Pancreatic lipase serves as a primary trigger for hyperlipidemia and is also a crucial target in the inhibition of hypercholesterolemia. By synthesizing anti-hypercholesterolemic drugs such as atorvastatin, which are used to treat hypercholesterolemia, there were some side effects associated with the long-term use of statins. Based on this idea, in the present study, we identified peptides that inhibited PL by virtual screening and in vitro activity assays.
View Article and Find Full Text PDFInt J Mol Sci
January 2025
Almazov National Medical Research Centre, 197341 St. Petersburg, Russia.
Several mutations of the uppermost arginine, R219, in the voltage-sensing sliding helix S4 of cardiac sodium channel Nav1.5 are reported in the ClinVar databases, but the clinical significance of the respective variants is unknown (VUSs). AlphaFold 3 models predicted a significant downshift of S4 in the R219C VUS.
View Article and Find Full Text PDFInt J Mol Sci
January 2025
State Key Laboratory for Conservation and Utilization of Bio-Resources in Yunnan and School of Life Sciences, Yunnan University, Kunming 650091, China.
The human transmembrane protease, serine 2 (TMPRSS2), essential for SARS-CoV-2 entry, is a key antiviral target. Here, we computationally profiled the TMPRSS2-binding affinities of 15 antiviral compounds. Molecular dynamics (MD) simulations for the docked complexes revealed that three compounds exited the substrate-binding cavity (SBC), suggesting noncompetitive inhibition.
View Article and Find Full Text PDFInt J Mol Sci
January 2025
State Key Laboratory of Tree Genetics and Breeding, Research Institute of Forestry, Chinese Academy of Forestry, Beijing 100091, China.
(Franch.) Pax is an endangered species endemic to China, mainly scattered in the Qinling-Daba Mountains. The genetic diversity of 17 natural populations were analyzed by nuclear DNA (nDNA) and chloroplast DNA (cpDNA) to explore the driving forces for its microevolution.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!