The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

Auf das Wasser kommt es an: Konservierte Bindungsgeometrie, enthalpiegetriebene Bindungsweise und nichtunterscheidbare Bindungsaffinitäten für fluorierte und nichtfluorierte Liganden von humaner Carbonsäureanhydrase (siehe Bild) stützen die Theorie, dass das Schlüssel-Schloss-Modell einen wichtigen Bestandteil des Bindungsvorgangs unbeachtet lässt: das Wasser, das die Bindungstasche des Proteins füllt und den Liganden umgibt.Chemistry and Chemical Biolog

Triggering Threshold Spacecraft Charging with Changes in Electron Emission from Materials

Modest changes in spacecraft charging conditions can lead to abrupt changes in the spacecraft equilibrium, from small positive potentials to large negative potentials relative to the space plasma; this phenomenon is referred to as threshold charging. It is well known that temporal changes of the space plasma environment (electron plasma temperature or density) can cause threshold charging. Threshold charging can also result from by temporal changes in the juxtaposition of the spacecraft to the environment, including spacecraft orbit, orientation, and geometry. This study focuses on the effects of possible changes in electron emission properties of representative spacecraft materials. It is found that for electron-induced emission, the possible threshold scenarios are very rich, since this type of electron emission can cause either positive or negative charging. Alternately, modification of photon- or ion-induced electron emission is found to induce threshold charging only in certain favorable cases. Changes of emission properties discussed include modifications due to: contamination, degradation and roughening of surfaces and layered materials; biasing and charge accumulation; bandstructure occupation and density of states caused by heat, optical or particle radiation; optical reflectivity and absorptivity; and inaccuracies and errors in measurements and parameterization of materials properties. An established method is used here to quantitatively gauge the relative extent to which these various changes in electron emission alter a spacecraft’s charging behavior and possibly lead to threshold charging. The absolute charging behavior of a hypothetical flat, two-dimensional satellite panel of a single material (either polycrystalline conductor Au or the polymeric polyimide Kapton™ H) is modeled as it undergoes modification and concomitant changes in spacecraft charging in three representative geosynchronous orbit environments, from full sunlight to full shade (eclipse) are considered

Structure of a highly conserved domain of rock1 required for shroom-mediated regulation of cell morphology

Rho-associated coiled coil containing protein kinase (Rho-kinase or Rock) is a well-defined determinant of actin organization and dynamics in most animal cells characterized to date. One of the primary effectors of Rock is non-muscle myosin II. Activation of Rock results in increased contractility of myosin II and subsequent changes in actin architecture and cell morphology. The regulation of Rock is thought to occur via autoinhibition of the kinase domain via intramolecular interactions between the N-terminus and the C-terminus of the kinase. This autoinhibited state can be relieved via proteolytic cleavage, binding of lipids to a Pleckstrin Homology domain near the C-terminus, or binding of GTP-bound RhoA to the central coiled-coil region of Rock. Recent work has identified the Shroom family of proteins as an additional regulator of Rock either at the level of cellular distribution or catalytic activity or both. The Shroom-Rock complex is conserved in most animals and is essential for the formation of the neural tube, eye, and gut in vertebrates. To address the mechanism by which Shroom and Rock interact, we have solved the structure of the coiled-coil region of Rock that binds to Shroom proteins. Consistent with other observations, the Shroom binding domain is a parallel coiled-coil dimer. Using biochemical approaches, we have identified a large patch of residues that contribute to Shrm binding. Their orientation suggests that there may be two independent Shrm binding sites on opposing faces of the coiled-coil region of Rock. Finally, we show that the binding surface is essential for Rock colocalization with Shroom and for Shroom-mediated changes in cell morphology. © 2013 Mohan et al

Cationic Mn4 Single-Molecule Magnet With A Sterically Isolated Core

The synthesis, structure, and magnetic properties of a ligand-modified Mn4 dicubane single-molecule magnet (SMM), [Mn4(Bet) 4(mdea)2(mdeaH)2](BPh4) 4, are presented, where the cationic SMM units are significantly separated from neighboring molecules in the crystal lattice. There are no cocrystallized solvate molecules, making it an ideal candidate for single-crystal magnetization hysteresis and high-frequency electron paramagnetic resonance studies. Increased control over intermolecular interactions in such materials is a crucial factor in the future application of SMMs. © 2011 American Chemical Society