[5]. The ligand-based methods rely on the transfer of NMR parameters from the protein bound state to the ligand free state and are particularly useful in the medium–low affinity range, withKd≥ 100 μM [6,7]. These NMR approaches allow to screen and detect systems of interaction (as ...
the ligand-bound holo conformation is unknown, and the most readily available protein structure is the one predicted by AlphaFold, which often significantly differs from the holo conformation. Given that the AlphaFold-predicted structure often already complies with most chemical...
This proved critical in enabling the construction of MSMs for the intrinsically disordered KID peptide, which was found to adopt a conformation that may precede its KIX-bound geometry even in the absence of its binding partner [21•]. Studies of the unfolded dynamics of the intrinsically ...
Protein solubility and stability depend on the co-solutes present. There is little theoretical basis for selection of suitable co-solutes. Some guidance is provided by the Hofmeister series, an empirical ordering of anions according to their effect on so
All crystal structures contained one protein molecule in the asymmetric unit, in which the adenosine analogue moiety of the inhibitors was positioned in the ATP-binding site of PIM-1 and the peptide mimetic moiety bound on the surface of the substrate protein site (Figure 2). The electron ...
Evaluation of analytical methods used for regulation of foods and drugs. Anal. Chem. 1982, 54, 67–76. [Google Scholar] [CrossRef] Thompson, M. Recent trends in inter-laboratory precision at ppb and sub-ppb concentrations in relation to fitness for purpose criteria in proficiency testing. ...
Comparative, or homology, modelling of protein structures is the most widely used prediction method when the target protein has homologues of known structure. Given that the quality of a model may vary greatly, several studies have been devoted to identi
We then focus on GPCR drug discovery by revealing the detailed drug-target interactions and the underlying mechanisms of orthosteric drugs approved by the US Food and Drug Administration in the past five years. Particularly, an up-to-date analysis is performed on available GPCR structures complexed...
In their recentpaper, Lu Hanet al.[1] consider human virus protein-protein interactions in order toexplore possible host drug targets, as well as drugs which could potentially be re-purposed as antivirals. Their study focuses on enterovirus 71 (EV71), one of the leading causes of hand, foo...
It is a critical component in dozens of proteins and enzymes.[3] It is found mostly in the bones, but also the liver, kidneys, and brain.[4] In the human brain, the manganese is bound to manganese metalloproteins, most notably glutamine synthetase in astrocytes. Manganese was first ...