نتایج جستجو برای: binding pocket
تعداد نتایج: 429861 فیلتر نتایج به سال:
The complex of lysine-specific demethylase-1 (LSD1/KDM1A) with its corepressor protein CoREST is an exceptionally relevant target for epigenetic drugs. Here, we provide insight into the local and global changes of LSD1/CoREST conformational dynamics that occur upon H3 binding on the basis of a total cumulative time of one microsecond molecular dynamics simulation. The LSD1/CoREST complex functi...
Binding-site interactions of nicotinic insecticides have been de ned by comparative chemical and structural biology approaches using mollusk acetylcholine binding proteins which serve as structural surrogates of the insect and vertebrate nicotinic acetylcholine receptor (nAChR) subtypes. Neonicotinoids with an electronegative pharmacophore are embraced by a reversed position in the binding pock...
The structure of a DNA aptamer, which was selected for specific binding to arginine, was determined using NMR spectroscopy. The sequence forms a hairpin loop, with residues important for binding occurring in the loop region. Binding of argininamide induces formation of one Watson-Crick and two non-Watson-Crick base pairs, which facilitate generation of a binding pocket. The specificity for argi...
Abstract The cellulase cocktail of marine Aspergillus niger exhibited salt-tolerant and thermostable properties, which is great potential in industrial application. In order to excavate the single tolerant components from complex cocktail, constitutive homologous expression was employed for direct obtainment endoglucanase ( An EGL). Enzymatic property study revealed that EGL a salt tolerance st...
Breast cancer is one of the most common malignancies among women globally, posing a major public health burden. This study primly aimed to theoretically prove formation silver nanoparticles by Dimocarpus longan fruit phytoconstituents and targeted delivery phytoconstituent inside cavity HER2 protein. The algorithm adsorption location CHARMm-based docking were used find interaction between atoms...
Multidrug-efflux transporters demonstrate an unusual ability to recognize multiple structurally dissimilar toxins. A comparable ability to bind diverse hydrophobic cationic drugs is characteristic of the Bacillus subtilis transcription regulator BmrR, which upon drug binding activates expression of the multidrug transporter Bmr. Crystal structures of the multidrug-binding domain of BmrR (2.7 A ...
A flavin-dependent group E monooxygenase ("GEM”) has been characterized by crystal-structure analysis, computational and kinetic studies to reveal substrate binding mechanistic details for this class of enzymes the first time. Based on these data, Dirk Tischler, Norbert Sträter, co-workers redesigned pocket synthesize chiral epoxides sulfoxides with high stereoselectivity, a true treasure molec...
Phosphotyrosine-binding domains, typified by the SH2 (Src homology 2) and PTB domains, are critical upstream components of signal transduction pathways. The E3 ubiquitin ligase Hakai targets tyrosine-phosphorylated E-cadherin via an uncharacterized domain. In this study, the crystal structure of Hakai (amino acids 106-206) revealed that it forms an atypical, zinc-coordinated homodimer by utiliz...
The function of G protein-coupled receptors (GPCRs) can be modulated by a number of endogenous allosteric molecules. In this study, we used molecular dynamics, radioligand binding, and thermostability experiments to elucidate the role of the recently discovered sodium ion binding site in the allosteric modulation of the human A(2A) adenosine receptor, conserved among class A GPCRs. While the bi...
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