In this tutorial, we exemplify automated modeling for a small example system. Assume a receptor R that can bind the ligand L. We consider one additional binding site which undergoes autophosphorylation and is influenced by the state of the ligand binding site. Therefore, a graded interaction [1] is present between the processes of ligand binding and autophosphorylation. An effector E can bind t...

MthK is a prokaryotic Ca(2+)-gated K(+) channel that, like other ligand-gated channels, converts the chemical energy of ligand binding to the mechanical force of channel opening. The channel's eight ligand-binding domains, the RCK domains, form an octameric gating ring in which Ca(2+) binding induces conformational changes that open the channel. Here we present the crystal structures of the Mth...

Abstract Human aromatase is a member of the cytochrome P450 superfamily, involved in steroid hormones biosynthesis. In particular, it converts androgen into estrogens being therefore responsible for correct sex steroids balance. Due to its capacity producing has also been considered as promising target breast cancer therapy. Two single-nucleotide polymorphisms (R264C and R264H) have shown alter...

Live cells can be efficiently conjugated with nanoparticles on their surface by two successive bioorthogonal click reactions. The 2-step method yields a highly specific cell conjugation of ligand-decorated nanoparticles, very low non-specific background binding.

Insects stimulate specific behaviors by correctly recognizing scent molecules in the external environment. Sirex nitobei, a wood-boring wasp species native to Asia with distribution area that includes Palaearctic and Oriental regions, is significant pest of conifers. Focusing on molecular mechanism protein-ligand binding, this study resolved tissue expression profile CSP4 from S. nitobei (SnitC...

Abstract Many cancers of neuroendocrine origin overexpress cholecystokinin-2 receptors (CCK-2R) including medullary thyroid cancer, small cell lung cancer and other carcinoids. Fluorine-18 labelled peptides targeting CCK-2R enable direct visualization quantification this receptor in vivo using positron emission tomography imaging. CP04 1 MG11 2 are two previously described truncated derived fro...

The aryl hydrocarbon receptor (AHR) is a ligand-activated transcription factor that regulates the expression of a diverse group of genes. Exogenous AHR ligands include the environmental contaminant 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), which is a potent agonist, and the synthetic AHR antagonist N-2-(1H-indol-3yl)ethyl)-9-isopropyl-2- (5-methylpyridin-3-yl)-9H-purin-6-amine (GNF351). As no...