Insights into the Allosteric Effect of SENP1 Q597A Mutation on the Hydrolytic Reaction of SUMO1 via an Integrated Computational Study

Small ubiquitin-related modifier (SUMO)-specific protease 1 (SENP1) is a cysteine protease that catalyzes the cleavage of the C-terminus of SUMO1 for the processing of SUMO precursors and deSUMOylation of target proteins. SENP1 is considered to be a promising target for the treatment of hepatocellular carcinoma (HCC) and prostate cancer. SENP1 Gln597 is located at the unstructured loop connecting the helices α4 to α5. The Q597A mutation of SENP1 allosterically disrupts the hydrolytic reaction of SUMO1 through an unknown mechanism. Here, extensive multiple replicates of microsecond molecular dynamics (MD) simulations, coupled with principal component analysis, dynamic cross-correlation analysis, community network analysis, and binding free energy calculations, were performed to elucidate the detailed mechanism. Our MD simulations showed that the Q597A mutation induced marked dynamic conformational changes in SENP1, especially in the unstructured loop connecting the helices α4 to α5 which the mutation site occupies. Moreover, the Q597A mutation caused conformational changes to catalytic Cys603 and His533 at the active site, which might impair the catalytic activity of SENP1 in processing SUMO1. Moreover, binding free energy calculations revealed that the Q597A mutation had a minor effect on the binding affinity of SUMO1 to SENP1. Together, these results may broaden our understanding of the allosteric modulation of the SENP1−SUMO1 complex.     

Acoustical properties of single crystals of mercurous halides

Velocities of propagation of elastic waves along principal crystallographic directions in Hg₂Br₂ and Hg₂J₂ single crystals were measured using the pulse and phase-pulse techniques. The values obtained were used to calculate the components of the elastic tensors c_ik and s_ik, as well as the phase and group velocities of propagation of longitudinal and transverse waves in the (100) and (001) planes, and the angular deviation of acoustic energy flux from the direction of the corresponding wave normal. Knowledge of the anisotropy of the elastic properties of Hg₂X₂ crystals and of their change with the anion (X = Cl, Br, J) leads to deeper understanding of the character of bonds in the crystal lattice and points the way to a better utilization of technical properties of the crystals. — Minimum velocity of propagation of an elastic wave falls in the case of Hg₂J₂ to a value v [100] [11 10] = 0,25 · 10⁵ cm/s, what is the lowest value known among all crystals. Maximum angular deviation of acoustic energy flux — nearly 50° — is exhibited by the quasi-longitudinal wave in Hg₂J₂ crystals. On substituting the Cl⁻ ions with Br⁻ and J⁻ ions, the anisotropy of elastic moduli C₃₃/C₁₁ increases by nearly 80%. Different mechanisms contribute to vectorial dependence of the elastic properties along different crystallographic directions.     

Enzymatic Synthesis of a Diastereomer of Neoabyssomicin Derivative Using the Diels-Alderase AbyU

Main observation and conclusion The enzyme AbyU catalyses a Diels-Alder (DA) reaction during abyssomicin C biosynthesis.In this study,AbyU is shown to convert t...     

Theoretical study of diluted Co/Cu alloys

This study employs the self-consistent Green's function method to study the magnetic properties of diluted _CoxCu1-x${\mathrm{Co}}_x{\mathrm{Cu}}_{1-x}$ alloys from a consideration of their spin dynamics characteristics. The numerical results show that in dilute cobalt concentrations (i.e. x?0.4$x?0.4$), the critical temperatures vary linearly with x for different itinerant carrier concentration conditions. Interestingly, the carrier concentration does not affect the degree of dependency of the temperature on the cobalt concentration when the carrier concentration is less than the atomic number concentration of the alloy.     

One-dimensional structures of Bi2O3 synthesized via metalorganic chemical vapor deposition process

We have demonstrated the synthesis of one-dimensional (1D) structures of bismuth oxide (Bi₂O₃) by a reaction of a trimethylbismuth (TMBi) and oxygen (O₂) mixture at 450 °C. Scanning electron microscopy showed that the product consisted of 1D materials with width or diameters less than 1 μm and lengths up to several tens of micrometers. The X-ray energy dispersive spectroscopy revealed that the materials contained elements of Bi and O. The results of X-ray diffraction and selected area electron diffraction pattern indicated that the obtained Bi₂O₃ were crystalline with monoclinic structure.     

Leader-following consensus criteria for multi-agent systems with time-varying delays and switching interconnection topologies

We consider multi-agent systems with time-varying delays and switching interconnection topologies.By constructing a suitable Lyapunov-Krasovskii functional and using the reciprocally convex approach,new delay-dependent consensus criteria for the systems are established in terms of linear matrix inequalities(LMIs),which can be easily solved by using various effective optimization algorithms.Two numerical examples are given to illustrate the effectiveness of the proposed methods.