... 2 2 2023 © 2023 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society 2023 bacterial metabolism enzyme kinetics molecular docking protein crystallography site-directed mutagenesis structure–function relationships In agreement with the well...

...+ homeostasis, acting as a leak channel between the endoplasmic reticulum (ER) and cytosol. Here, we have analysed the effect of mycolactone on cytosolic and ER Ca 2+ levels using compartment-specific sensors. We also used molecular docking analysis to explore potential interaction sites for mycolactone...

... on behalf of the Biochemical Society 2021 computational models insecticide molecular docking mutational analysis scorpion toxins sodium channel Lqh-dprIT 3 -c has been reported to cause hyperpolarizing shifts in the voltage-dependence of activation ( a V 0.5 ) of BgNa v 1-1a [ 34...

... the X-ray structure of the unliganded ch88.2 fragment antigen-binding (Fab) containing two Fabs in the unit cell. A combination of molecular docking, glycan grafting and molecular dynamics simulations predicts two distinct subsites for recognition of Le a and Le x trisaccharides. While light chain...

... the transport of ABCG2 substrates. In other words, we are asking ‘is there a general role for TM3 in the substrate specificity of ABCG2?’ All molecular docking studies were performed using a model for ABCG2 based upon the structure of the homologous ABCG5/G8 structure [ 26 ], provided by Dr Thomas Stockner...

... characteristics found in existing compounds. Molecular docking, including the prediction of water-mediated interactions, was used to model interactions between the ligands and the PI3Kα affinity pocket. Inhibition was tested using lipid kinase assays, and active compounds were tested for effects on PI3K cell...

.... 2 6 2016 7 9 2016 9 9 2016 9 9 2016 © 2016 The Author(s); published by Portland Press Limited on behalf of the Biochemical Society 2016 cold adaptation crystallography ice growth inhibition molecular docking site-directed mutagenesis thermal hysteresis...

... electron transfer from surface tryptophan residues forming radicals appears as a general mechanism for peroxidase oxidation of bulky substrates. catalytic protein radical dye-decolorizing peroxidase EPR spectroscopy molecular docking QM/MM site-directed mutagenesis DyPs (dye-decolorizing...

... -treated LiP) was inactive. MS analyses revealed that VA-LiP includes one VA molecule covalently bound to the side chain of Tyr 181 , whereas H 2 O 2 -LiP contains a hydroxylated Tyr 181 . No adduct is formed in the Y171N variant. Molecular docking showed that VA binding is favoured by sandwich π stacking...

...@cib.csic.es or victor.guallar@bsc.es ). 14 12 2010 16 2 2011 4 3 2011 4 3 2011 © The Authors Journal compilation © 2011 Biochemical Society 2011 aryl-alcohol oxidase (AAO) catalytic base glucose-methanol-choline oxidase (GMC) oxidoreductase molecular docking quantum...

... chemoprevention cyclo-oxygenase (COX) molecular docking quinone reductase 2 resveratrol metabolite SIRT1 The discovery and use of natural medicines and remedies to cure diseases, improve human health and promote longevity has been a quest of mankind for thousands of years. Over the past three...

... enzymatic activity assays and molecular docking procedures. Erybraedin C is able to inhibit both the cleavage and the religation steps of the enzyme reaction. In both cases, pre-incubation of the drug with the enzyme is required to produce a complete inhibition. Molecular docking simulations indicate...

... molecular docking phospholipid synthesis radioiodinatable phosphatidylcholines substrate recognition water/lipid interface Biochem. J. (2000) 346, 679 690 (Printed in Great Britain) 679 Mapping the catalytic pocket of phospholipases A2 and C using a novel set of phosphatidylcholines Julio J. CARAMELO...

... heparin. Direct binding of soluble FGF receptors (FGFRs) to either monomers or dimers of FGF2, immobilized on heparin, confirm the preferred association of FGFRs with dimers of FGF2. Computerized molecular docking predicts a cis -oriented FGF2 dimer, stabilized by heparin, which complies with all...