Shigella flexneri is a Gram-negative anaerobic bacterium that causes highly infectious bacterial dysentery in humans. Here, we solved the crystal structure of SF216, a hypothetical protein from the S. flexneri 5a strain M90T, at 1.7 Å resolution. The crystal structure of SF216 represents a homotrimer stabilized by intersubunit interactions and ion-mediated electrostatic interactions. Each subunit consists of three β-strands and five α-helices with the β-β-β-α-α-α-α-α topology. Based on the structural information, we also demonstrate that SF216 shows weak ribonuclease activity by a fluorescence quenching assay. Furthermore, we identify potential druggable pockets (putative hot spots) on the surface of the SF216 structure by computational mapping.
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http://dx.doi.org/10.1002/1873-3468.12873 | DOI Listing |
J Am Chem Soc
January 2025
Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland.
The development of stable and tunable polycyclic aromatic compounds (PACs) is crucial for the advancement of organic optoelectronics. Conventional PACs, such as acenes, often suffer from poor stability due to photooxidation and oligomerization, which are linked to their frontier molecular orbital energy levels. To address these limitations, we designed and synthesized a new class of π-expanded indoloindolizines by merging indole and indolizine moieties into a single polycyclic framework.
View Article and Find Full Text PDFActa Pharm Sin B
December 2024
State Key Laboratory of Cellular Stress Biology and Fujian Provincial Key Laboratory of Innovative Drug Target Research, School of Pharmaceutical Science, Xiamen University, Xiamen 361102, China.
The orphan nuclear receptor Nur77 is emerging as an attractive target for cancer therapy, and activating Nur77's non-genotypic anticancer function has demonstrated strong therapeutic potential. However, few Nur77 site B ligands have been identified as excellent anticancer compounds. There are no co-crystal structures of effective anticancer agents at Nur77 site B, which greatly limits the development of novel Nur77 site B ligands.
View Article and Find Full Text PDFNoncovalent carbon bonding (C-bonding), a recently explored σ-hole interaction, has primarily been characterized through X-ray structural and computational studies. Evidence of C-bonds in solution is scarce, especially in highly polar solvents like DMSO where solvation effects typically overshadow weak non-covalent interactions. In this work, we present three novel spiroisatin-based -acyl hydrazones (1-3) in which C-bonds play a critical role in stabilizing the conformation in solution.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
Department of Applied Chemistry, National Yang Ming Chiao Tung University, Hsinchu, 30010, Taiwan.
A highly electron-rich S,N heteroacene building block is developed and condensed with FIC and Cl-IC acceptors to furnish CT-F and CT-Cl, which exhibit near-infrared (NIR) absorption beyond 1000 nm. The C-shaped CT-F and CT-Cl self-assemble into a highly ordered 3D intermolecular packing network via multiple π-π interactions in the single crystal structures. The CT-F-based organic photovoltaic (OPV) achieved an impressive efficiency of 14.
View Article and Find Full Text PDFDalton Trans
January 2025
Department of Chemistry and Centre for Energy Science, Indian Institute of Science Education and Research (IISER), Pune, Dr Homi Bhabha Road, Pune - 411008, India.
Organic-inorganic hybrid ferroelectric compounds of the halobismuthate family have emerged as a focal point of research owing to their reduced toxicity and distinctive optical characteristics. This study presents a novel ammonium hybrid perovskite, [BPMBDMA]·[Bi2Br9], which exhibits both ferro- and piezoelectric properties and crystallizes in the polar noncentrosymmetric 2 space group. The nonlinear optical (NLO) activity of [BPMBDMA]·[Bi2Br9] was corroborated through second harmonic generation measurements evidencing its noncentrosymmetric structure, which was further substantiated by piezoresponse force microscopy analyses.
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