ZnO Nanoplatelets with Controlled Thickness: Atomic Insight into Facet?Specific Bimodal Ligand Binding Using DNP NMR (Adv. Funct. Mater. 49/2021)

NMR studies of ligand binding to P450(eryF) provides insight into the mechanism of cooperativity.

Cytochrome P450's (P450's) catalyze the oxidative metabolism of most drugs and toxins. Although extensive studies have proven that some P450's demonstrate both homotropic and heterotropic cooperativity toward a number of substrates, the mechanistic and molecular details of P450 allostery are still not well-established. Here, we use UV/vis and heteronuclear nuclear magnetic resonance (NMR) spect...

Materials and Wireless Microfluidic Systems for Electronics Capable of Chemical Dissolution on Demand (Adv. Funct. Mater. 92015)

Mechanistic insight into ligand binding to G-quadruplex DNA

Specific guanine-rich regions in human genome can form higher-order DNA structures called G-quadruplexes, which regulate many relevant biological processes. For instance, the formation of G-quadruplex at telomeres can alter cellular functions, inducing apoptosis. Thus, developing small molecules that are able to bind and stabilize the telomeric G-quadruplexes represents an attractive strategy f...

Interaction force diagrams: new insight into ligand-receptor binding

A method is described to calculate and visualize the interaction forces of ligand-receptor complexes. Starting from an X-ray crystallographic structure, a "thawing" procedure results in a force-field energy-minimized geometry which is close to the crystallographic starting point. By subtracting non-bonded interactions of the ligand with each amino acid residue and using the resulting force vect...

Docking multiple conformations of a flexible ligand into a protein binding site using NMR restraints.

A method is described for docking a large, flexible ligand using intra-ligand conformational restraints from exchange-transferred NOE (etNOE) data. Numerous conformations of the ligand are generated in isolation, and a subset of representative conformations is selected. A crude model of the protein-ligand complex is used as a template for overlaying the selected ligand structures, and each comp...