Article
Biochemical Research Methods
Yanpeng Zhao, Jingjing Wang, Fubin Chang, Weikang Gong, Yang Liu, Chunhua Li
Summary: Metal ions are essential for the folding, stability and function of RNA molecules, but they are difficult to detect experimentally. A method called Metal3DRNA is proposed to identify metal ion-binding sites in RNA structures using a three-dimensional convolutional neural network model. The method shows promising prediction power and outperforms state-of-the-art methods. The visualization method used provides insights into the contributions of nucleotide atoms to classification. This method will aid in RNA structure prediction and dynamics simulation studies.
BRIEFINGS IN BIOINFORMATICS
(2023)
Article
Biochemistry & Molecular Biology
Jie Deng, Timothy J. Wilson, Jia Wang, Xuemei Peng, Mengxiao Li, Xiaowei Lin, Wenjian Liao, David M. J. Lilley, Lin Huang
Summary: Known ribozymes in contemporary biology perform a limited range of chemical catalysis, but in vitro selection has generated species that catalyze a broader range of chemistry. A recently selected ribozyme can catalyze a site-specific methyl transfer reaction, and the crystal structure of this ribozyme reveals the specific binding site and suggests a catalytic mechanism involving proximity, orientation, and nucleobase-mediated general acid catalysis.
NATURE CHEMICAL BIOLOGY
(2022)
Article
Biochemical Research Methods
Vinicius A. Paiva, Murillo Mendonca, Sabrina A. Silveira, David B. Ascher, Douglas E. Pires, Sandro C. Izidoro
Summary: This study presents a new method, Genetic Active Site Search (GASS)-Metal, for predicting metal-binding sites in proteins. The method uses a parallel genetic algorithm to find candidate metal-binding sites similar to curated templates, and has been thoroughly validated with satisfactory performance.
BRIEFINGS IN BIOINFORMATICS
(2022)
Article
Chemistry, Multidisciplinary
Kathleen E. Prosser, Alysia J. Kohlbrand, Hyeonglim Seo, Mark Kalaj, Seth M. Cohen
Summary: This study demonstrates the screening of metal-binding pharmacophores against a zinc-dependent metalloenzyme using F-19 NMR, showing the potential of F-19 NMR-based techniques for ligand discovery in metalloenzymes.
CHEMICAL COMMUNICATIONS
(2021)
Article
Virology
Himisha Dixit, Mahesh Kulharia, Shailender Kumar Verma
Summary: This study provides a comprehensive analysis of metal-binding proteins and proteases in RNA viruses, revealing their prevalence and functional importance. The findings shed light on the distribution and evolutionary patterns of metal-binding proteases in major human viruses. Continued exploration of metal-binding proteomes across diverse viruses will enhance our understanding of metal-dependent biological processes and facilitate the development of innovative antiviral strategies.
JOURNAL OF VIROLOGY
(2023)
Article
Multidisciplinary Sciences
Weiwei He, Yen-Lin Chen, Lois Pollack, Serdal Kirmizialtin
Summary: The structural diversity of double-stranded DNA and RNA helices, with some variations linked to sequence serving as signaling units for protein-binding partners, is of fundamental importance in understanding their mechanisms. By integrating solution x-ray scattering and molecular dynamics simulations, robust correlations between features in the profiles and duplex geometry have been identified, providing atomic-level insights into their structural diversity. Notably, dsRNA shows sensitivity to the valence and identity of associated cations.
Article
Biochemistry & Molecular Biology
Antoine Baudin, Alma K. Moreno-Romero, Xiaoping Xu, Emily E. Selig, Luiz O. F. Penalva, David S. Libich
Summary: RNA binding proteins (RBPs) such as SERBP1 play crucial roles in mRNA processing and translation regulation, with implications in diseases like cancer and neurodegeneration. Despite being initially identified as a hyaluronic acid binding protein, SERBP1 is now recognized for its central roles in brain function and development, including neurogenesis and synaptogenesis. Studies have shown that SERBP1 regulates One-carbon metabolism and epigenetic modification of histones, with increased expression in various cancers correlating with poor patient outcomes. Further research on SERBP1's structural and dynamic properties, as well as its interaction mechanisms with RNA, contribute to the understanding of its functions in physiological and pathological processes.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Martina Dragone, Rinaldo Grazioso, Gianluca D'Abrosca, Ilaria Baglivo, Rosa Iacovino, Sabrina Esposito, Antonella Paladino, Paolo Pedone, Luigi Russo, Roberto Fattorusso, Gaetano Malgieri, Carla Isernia
Summary: There is a strict interaction between copper and zinc in cellular processes. The results of copper's interaction with zinc binding proteins have great significance. In this study, the effects of replacing zinc ions with copper ions of different electronic configurations and ionic radii were explored in the prokaryotic zinc finger protein Ros. The replacement did not lead to a functional domain.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Aikaterini I. Argyriou, Georgios A. Machaliotis, Garyfallia I. Makrynitsa, Eleni G. Kaliatsi, Constantinos Stathopoulos, Georgios A. Spyroulias
Summary: The La protein is an RNA-binding protein found in all human cells, mainly localized in the nucleus. It interacts with RNA polymerase III transcripts and modulates subsequent processing events. Export of La to the cytoplasm stimulates the decoding of specific cellular and viral mRNAs through IRES-dependent binding and translation. Atomic-level-resolution structural insights on human La protein in solution and evidence about the role of the C-terminal domain in recognizing HCV-IRES are provided using NMR spectroscopy and ITC.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemical Research Methods
Chih-Hao Lu, Chih-Chieh Chen, Chin-Sheng Yu, Yen-Yi Liu, Jia-Jun Liu, Sung-Tai Wei, Yu-Feng Lin
Summary: MIB2 is an improved structure prediction method with higher accuracy and more metal ion types. It utilizes multiple prediction techniques and templates to predict protein structures and metal ion binding sites.
Article
Biochemistry & Molecular Biology
Shuaida Wang, Shuai Luo, Haopeng Wang, Shuai Zhang, Xiaoyu Wang, Xi Yang, Yurong Guo
Summary: In this study, a pectin-like apple polysaccharide (AP) obtained by metal precipitation technique showed strong gelling capacity in the presence of K+ ion. The gelation of AP was promoted by increasing K+ concentration, and other monovalent cations (Rb+, Cs+) also induced gelation. The minimum cationic concentration required for AP gelation followed the order of K+≈Cr+ > Rb+. The gelation behavior of AP in the presence of K+ was explained by the suppressed intermolecular electrostatic repulsion between AP chains due to the strong electrostatic shielding effect of K+.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2024)
Article
Biochemistry & Molecular Biology
Suraj Kumar Mandal, Satya Gopal Nayak, Shankar Prasad Kanaujia
Summary: Mycobacterium tuberculosis relies on ATP-binding cassette transporters to scavenge essential metal ions for survival within host cells, potentially through a subunit sharing mechanism. The study highlights potential therapeutic targets for future treatments of tuberculosis.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Chemistry, Analytical
Yue Mou, Peng Yin, Meiyun Chen, Chonghui Wei, Yanfei Zhang, Jiaheng Zhang, Yujie Zhao, Xingyu Luo, Yilin Wang
Summary: In this study, an aptamer-functionalized DNA fluorescent sensor (AFDS) was proposed for accurate and specific detection of Cu-(II) both in vitro and in cells. The AFDS showed high specificity, selectivity, and sensitivity in Cu-(II) response, enabling the detection of Cu-(II) in a wide linear range. The AFDS has great potential in exploring copper-related biological and pathological research.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Yong Zhao, Long Hao, Jing Ning, Haijin Zhu, Amruthalakshmi Vijayakumar, Caiyun Wang, Gordon G. Wallace
Summary: A versatile transition metal ion-binding motif was demonstrated for constructing highly efficient metal atom-embedded carbon catalysts for electrochemical CO production. The catalysts showed excellent electrocatalytic activities for CO2-to-CO conversion with high faradaic efficiency and current density, attributed to the efficient metal-N catalytic sites generated by the cooperative immobilization of metal atoms with pyridinic-N and pyrrolic-N species in the mesoporous carbon matrix.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Cell Biology
Guillaume Ferre, Antoniel A. S. Gomes, Maxime Louet, Marjorie Damian, Paulo M. Bisch, Olivier Saurel, Nicolas Alain, Alain Milon, Jean-Louis Baneres
Summary: Sodium ions act as endogenous allosteric modulators of G protein-coupled receptors (GPCRs) in a negative regulatory manner. Studies on the ghrelin receptor GHSR reveal that sodium binds to a conserved allosteric site in GPCRs, leading to decreased receptor-catalyzed G protein activation. These findings highlight the importance of sodium as an integral component of the ghrelin signaling machinery.
Article
Chemistry, Physical
Maria Pechlaner, Wilfred F. van Gunsteren
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Multidisciplinary Sciences
Fabio D. Steffen, Mokrane Khier, Danny Kowerko, Richard A. Cunha, Richard Boerner, Roland K. O. Sigel
NATURE COMMUNICATIONS
(2020)
Article
Chemistry, Multidisciplinary
Maria Pechlaner, Andreas P. Dorta, Zhixiong Lin, Victor H. Rusu, Wilfred F. van Gunsteren
Summary: An algorithm is presented for applying bond-angle constraints in molecular dynamics simulations, using Cartesian coordinates and iterative determination of Lagrange multipliers. This method provides an alternative to using only distance constraints between particles, and can easily handle bond-length, bond-angle, and dihedral-angle constraints simultaneously.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Maria Pechlaner, Chris Oostenbrink, Wilfred F. van Gunsteren
Summary: In terms of comparable computational effort, the use of bond-length constraints in proteins leads to better energy conservation and less distorted properties than the two MTS algorithms investigated.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Biochemical Research Methods
Ulrike Anders, Maya Gulotti-Georgieva, Susann Zelger-Paulus, Fatima-Ezzahra Hibti, Chiraz Frydman, Detlev Suckau, Roland K. O. Sigel, Renato Zenobi
Summary: The study combined SPR imaging with MALDI MS to improve the identification of potential RNA binders, allowing for high-throughput analysis of complex mixtures. Results showed that in addition to Mss116, other proteins in crude yeast mitochondrial lysate may interact with the intronic RNA, suggesting that the folding and splicing of the intron may be regulated by multiple cofactors in vivo.
ANALYTICAL BIOCHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Stefan Gerhardy, Michaela Oborska-Oplova, Ludovic Gillet, Richard Boerner, Rob van Nues, Alexander Leitner, Erich Michel, Janusz J. Petkowski, Sander Granneman, Roland K. O. Sigel, Ruedi Aebersold, Vikram Govind Panse
Summary: This study reveals that yeast cells globally increase production of ribosome assembly machinery in response to low temperature. Puf6 binds to the nascent catalytic RNA-rich subunit interface within the 60S pre-ribosome, mimicking the role of Mg2+ to facilitate long-range tertiary contacts for compacting rRNA.
NATURE COMMUNICATIONS
(2021)
Article
Biochemistry & Molecular Biology
Maria Pechlaner, Wilfred F. van Gunsteren
Summary: Computer simulations of proteins in aqueous solution are limited by computing power, employing various time-saving techniques such as constraints on bond lengths to increase time step. However, applying constraints on bond angles, dihedral angles, and hydrogen atoms may generate artificial side effects, with different effects on time step lengthening.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2022)
Article
Biophysics
Maria Pechlaner, Wilfred F. van Gunsteren, Niels Hansen, Lorna J. Smith
Summary: The study compares different methods of handling solvent molecules in protein simulations and finds that using explicit water molecules in molecular dynamics simulations provides more accurate modeling of experimental data compared to omitting water molecules. Omission of water molecules may lead to inaccuracies in protein conformation and dynamics simulations.
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Wilfred F. van Gunsteren, Maria Pechlaner, Lorna J. Smith, Bartosz Stankiewicz, Niels Hansen
Summary: A method for structure refinement of molecules based on residual dipolar coupling (RDC) data is proposed. It avoids the use of an alignment tensor and assumes that the overall rotation of the molecule is decoupled from its internal motions and that the molecule is rigid. The method demonstrates the influence of molecular flexibility and force-field deficiencies on the outcome of structure refinement based on RDCs.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Review
Biochemistry & Molecular Biology
Astrid Sigel, Helmut Sigel, Roland K. O. Sigel
Summary: The coordination chemistry of nucleotides and their derivatives is crucial in the field of biological inorganic chemistry, as nucleotides play a direct or indirect role in all natural processes. Chemical modifications of nucleotides have led to the discovery of medically useful compounds, such as acyclic nucleoside phosphonates (ANPs), which exhibit antiviral activity. Among ANPs, diphosphorylated PMEA has been found to be a better substrate for polymerases compared to ATP due to its conformation, increased metal ion affinity, and the formation of a 5-membered chelate. Understanding the coordination chemistry of nucleotides and their derivatives can contribute to the development of new drugs and therapies.
Article
Chemistry, Multidisciplinary
Ryan M. L. McFadden, Daniel Szunyogh, Nicholas Bravo-Frank, Aris Chatzichristos, Martin H. Dehn, Derek Fujimoto, Attila Jancso, Silke Johannsen, Ildiko Kalomista, Victoria L. Karner, Robert F. Kiefl, Flemming H. Larsen, Jens Lassen, C. D. Philip Levy, Ruohong Li, Iain McKenzie, Hannah McPhee, Gerald D. Morris, Matthew R. Pearson, Stephan P. A. Sauer, Roland K. O. Sigel, Peter W. Thulstrup, W. Andrew MacFarlane, Lars Hemmingsen, Monika Stachura
Summary: We used beta-NMR to study the complexation of magnesium ions with ATP. We demonstrated that spin-polarized Mg-31 binds to ATP in solution before depolarizing. The observations of different complexes formed by Mg-31 provide valuable insights for using beta-NMR to study chemistry and biochemistry in solution.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Multidisciplinary Sciences
Markus Goetz, Anders Barth, Soren S-R Bohr, Richard Boerner, Jixin Chen, Thorben Cordes, Dorothy A. Erie, Christian Gebhardt, Melodie C. A. S. Hadzic, George L. Hamilton, Nikos S. Hatzakis, Thorsten Hugel, Lydia Kisley, Don C. Lamb, Carlos de Lannoy, Chelsea Mahn, Dushani Dunukara, Dick de Ridder, Hugo Sanabria, Julia Schimpf, Claus A. M. Seidel, Roland K. O. Sigel, Magnus Berg Sletfjerding, Johannes Thomsen, Leonie Vollmar, Simon Wanninger, Keith R. Weninger, Pengning Xu, Sonja Schmid
Summary: In this study, we compared the performance of 11 analysis tools in inferring kinetic rate constants from smFRET trajectories. The results highlight the current strengths and limitations in inferring kinetic information from smFRET data and provide recommendations for future developments.
NATURE COMMUNICATIONS
(2022)
Article
Biochemistry & Molecular Biology
Fabio Amadei, Maria Reichenbach, Sofia Gallo, Roland K. O. Sigel
Summary: The RNA structural elements called riboswitches play a critical role in regulating gene expression by responding to specific cellular metabolites. The folding pathway and structure of the moaA riboswitch from E. coli, which responds to the metabolite molybdenum cofactor (Moco), were investigated. The study revealed that low ion concentrations can induce a high degree of structure formation in the riboswitch, and Mg2+ facilitates the compaction of the riboswitch towards its active structure.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2023)
Article
Biochemical Research Methods
N. Schmid, S. Bruderer, F. Paruzzo, G. Fischetti, G. Toscano, D. Graf, M. Fey, A. Henrici, V. Ziebart, B. Heitmann, H. Grabner, J. D. Wegner, R. K. O. Sigel, D. Wilhelm
Summary: The analysis of nuclear magnetic resonance (NMR) spectra to detect peaks and characterize their parameters, often referred to as deconvolution, is a crucial step in the quantification, elucidation, and verification of the structure of molecular systems. We propose a robust, expert-level quality deep learning-based deconvolution algorithm for 1D experimental NMR spectra. Our algorithm demonstrates superior performance compared to expert results in challenging spectra.
JOURNAL OF MAGNETIC RESONANCE
(2023)
Article
Chemistry, Multidisciplinary
James S. Craig, Larry Melidis, Hugo D. Williams, Samuel J. Dettmer, Alexandra A. Heidecker, Philipp J. Altmann, Shengyang Guan, Callum Campbell, Douglas F. Browning, Roland K. O. Sigel, Silke Johannsen, Ross T. Egan, Brech Aikman, Angela Casini, Alexander Pothig, Michael J. Hannon
Summary: Holliday 4-way junctions are important for DNA processes. Metallo-supramolecular pillarplexes can interact with open DNA junction cavities. They can bind 3-way junctions but disrupt base pairing, while they can bind and increase binding sites of 4-way junctions. This offers possibilities for biological and synthetic nucleic acid nanostructures.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)