Pseudoazurin is an electron transfer copper protein, a member of the cupredoxin family. The protein is frequently found in denitrifying bacteria, where it is the electron donor of nitrite reductase. The copper at the active site is coordinated to His40, Cys78, His81 and Met86 in a distorted tetragonal geometry. We have recorded and assigned the (1)H NMR spectra of Co(II)-substituted pseudoazurin from Achromobacter cycloclastes. The (1)H NMR spectrum of Co(II)-pseudoazurin closely resembles that of Co(II)-rusticyanin, reflecting an altered conformation for the Met-Co(II)-Cys moiety in both proteins, compared to Co(II)-azurin, amicyanin and stellacyanin. The electron spin density onto the Sgamma(Cys) is larger in Co(II)-pseudoazurin compared to Co(II)-rusticyanin. Instead, the Co(II)-Met interaction is similar in both derivatives. Hence, the different metal-ligand interactions might be independently modulated by the protein structure. The present work also shows that the electron spin density onto the Co(II)-S(cys) bond is sensibly smaller than the Cu(II)-S(cys). Notwithstanding, NMR data on Co(II)-substituted blue copper proteins can be safely extrapolated to native Cu(II) proteins.
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http://dx.doi.org/10.1007/s00775-002-0390-y | DOI Listing |
Drug Discov Today
January 2025
State Key Laboratory of Digestive Health, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050 China; Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050 China. Electronic address:
Metalloenzymes are important therapeutic targets for a variety of human diseases. Computational approaches have recently emerged as effective tools to understand metal-ligand interactions and expand the structural diversity of both metalloenzyme inhibitors (MIs) and metal-binding pharmacophores (MBPs). In this review, we highlight key advances in currently available fine-tuning modeling methods and data-driven cheminformatic approaches.
View Article and Find Full Text PDFACS Nano
January 2025
Department of Botany and Plant Sciences, University of California, Riverside, California 92521, United States.
Nitrogen fertilizer delivery inefficiencies limit crop productivity and contribute to environmental pollution. Herein, we developed Zn- and Fe-doped hydroxyapatite nanomaterials (ZnHAU, FeHAU) loaded with urea (∼26% N) through hydrogen bonding and metal-ligand interactions. The nanomaterials attach to the leaf epidermal cuticle and localize in the apoplast of leaf epidermal cells, triggering a slow N release at acidic conditions (pH 5.
View Article and Find Full Text PDFMolecules
January 2025
Department of Chemistry, Graduate School of Natural Science and Technology, Shimane University, 1060, Nishikawatsu, Matsue 690-8504, Shimane, Japan.
A series of luminescent bis-cyclometalated iridium complexes with 2,2':6',2″-terpyridine (tpy), [Ir()(tpy)]PF ( = 2-phenylpyridinate (ppy) for ; benzo[h]quinolinate (bzq) for ; 1-phenylisoquinolinate (piq) for ; and 2-phenylbenzothiazolate (pbt) for ), have been synthesized and structurally characterized. Single-crystal X-ray diffraction analyses reveal that the tpy ligands of - are coordinated to the iridium center in a bidentate fashion, and the uncoordinated pendant pyridine rings in the tpy ligands of - form intramolecular π-π stacking interactions with a phenyl moiety of ligands. In addition, the pendant pyridine ring in the tpy ligand of forms an intramolecular hydrogen bonding interaction, unlike in -.
View Article and Find Full Text PDFDalton Trans
January 2025
Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122 Palma de Mallorca, Baleares, Spain.
This perpective delves into the emerging field of matere bonds, a novel type of noncovalent interaction involving group 7 elements such as manganese, technetium, and rhenium. Matere bonds, a new member of the σ-hole family where metal atoms act as electron acceptors, have been shown experimentally and theoretically to play significant roles in the self-assembly and stabilization of supramolecular structures both in solid-state and solution-phase environments. This perspective article explores the physical nature of these interactions, emphasizing their directionality and structural influence in various supramolecular architectures.
View Article and Find Full Text PDFExpert Opin Drug Discov
January 2025
Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA, USA.
Introduction: Macromolecular X-ray crystallography (XRC), nuclear magnetic resonance (NMR), and cryo-electron microscopy (cryoEM) are the primary techniques for determining atomic-level, three-dimensional structures of macromolecules essential for drug discovery. With advancements in artificial intelligence (AI) and cryoEM, the Protein Data Bank (PDB) is solidifying its role as a key resource for 3D macromolecular structures. These developments underscore the growing need for enhanced quality metrics and robust validation standards for experimental structures.
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