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Structural bioinformatics

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https://www.readbyqxmd.com/read/28101862/crystallographic-studies-of-intermediate-filament-proteins
#1
Dmytro Guzenko, Anastasia A Chernyatina, Sergei V Strelkov
Intermediate filaments (IFs), together with microtubules and actin microfilaments, are the three main cytoskeletal components in metazoan cells. IFs are formed by a distinct protein family, which is made up of 70 members in humans. Most IF proteins are tissue- or organelle-specific, which includes lamins, the IF proteins of the nucleus. The building block of IFs is an elongated dimer, which consists of a central α-helical 'rod' domain flanked by flexible N- and C-terminal domains. The conserved rod domain is the 'signature feature' of the IF family...
2017: Sub-cellular Biochemistry
https://www.readbyqxmd.com/read/28101858/coiled-coil-design-updated-and-upgraded
#2
Derek N Woolfson
α-Helical coiled coils are ubiquitous protein-folding and protein-interaction domains in which two or more α-helical chains come together to form bundles. Through a combination of bioinformatics analysis of many thousands of natural coiled-coil sequences and structures, plus empirical protein engineering and design studies, there is now a deep understanding of the sequence-to-structure relationships for this class of protein architecture. This has led to considerable success in rational design and what might be termed in biro de novo design of simple coiled coils, which include homo- and hetero-meric parallel dimers, trimers and tetramers...
2017: Sub-cellular Biochemistry
https://www.readbyqxmd.com/read/28101207/structure-function-analysis-of-dna-helicase-helq-a-new-diagnostic-marker-in-ovarian-cancer
#3
Ya-Ping Li, Jun-Juan Yang, Hui Xu, En-Yu Guo, Yan Yu
It has been previously reported that a deficiency of the helicase, POLQ-like (HELQ) gene increases the risk of ovarian cancer. The present study aimed to explore the structure-function association of HELQ and discuss the effect of molecular structure on the occurrence of tumors. ExPASy tools were employed to analyze the physicochemical properties and secondary structure of the genes. PHYRE2 Protein Fold Recognition Server was used to construct the three-dimensional model and find the ligand-binding sites of HELQ...
December 2016: Oncology Letters
https://www.readbyqxmd.com/read/28098901/effect-of-evodiamine-and-berberine-on-the-interaction-between-dnmts-and-target-micrornas-during-malignant-transformation-of-the-colon-by-tgf-%C3%AE-1
#4
Chao Huang, Hong Liu, Xiu-Li Gong, Li-Yun Wu, Bin Wen
The tissue microenvironment functions as a crucial player in carcinogenesis, and transforming growth factor-β1 (TGF-β1) within the microenvironment stimulates the formation of neoplasms. Using an in vitro model of malignancy induced by TGF-β1, we assessed the effect of evodiamine and berberine on the interaction between DNA methyltransferases (DNMTs) and target microRNAs (miRNAs) in the model. Colon tissues from neonatal rats 7 days of age were cultured and malignancy was induced by TGF-β1 in vitro for 48 h, and then the tissues were respectively treated with evodiamine and berberine for 24 h...
January 17, 2017: Oncology Reports
https://www.readbyqxmd.com/read/28093407/protein-multiple-sequence-alignment-benchmarking-through-secondary-structure-prediction
#5
Quan Le, Fabian Sievers, Desmond G Higgins
MOTIVATION: Multiple sequence alignment (MSA) is commonly used to analyse sets of homologous protein or DNA sequences. This has lead to the development of many methods and packages forMSAover the past 30 years. Being able to compare different methods has been problematic and has relied on gold standard benchmark datasets of 'true' alignments or on MSA simulations. A number of protein benchmark datasets have been produced which rely on a combination of manual alignment and/or automated superposition of protein structures...
January 16, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28093406/sphinx-merging-knowledge-based-and-ab-initio-approaches-to-improve-protein-loop-prediction
#6
Claire Marks, Jaroslaw Nowak, Stefan Klostermann, Guy Georges, James Dunbar, Jiye Shi, Sebastian Kelm, Charlotte M Deane
MOTIVATION: Loops are often vital for protein function, however their irregular structures make them difficult to model accurately. Current loop modelling algorithms can mostly be divided into two categories: knowledge-based, where databases of fragments are searched to find suitable conformations; and ab initio, where conformations are generated computationally. Existing knowledge-based methods only use fragments that are the same length as the target, even though loops of slightly different lengths may adopt similar conformations...
January 16, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28093404/development-and-application-of-an-algorithm-to-compute-weighted-multiple-glycan-alignments
#7
Masae Hosoda, Yukie Akune, Kiyoko F Aoki-Kinoshita
MOTIVATION: A glycan consists of monosaccharides linked by glycosidic bonds, has branches and forms complex molecular structures. Databases have been developed to store large amounts of glycan-binding experiments, including glycan arrays with glycan binding proteins (GBPs). However, there are few bioinformatics techniques to analyze large amounts of data for glycans because there are few tools that can handle the complexity of glycan structures. Thus, we have developed the MCAW (Multiple Carbohydrate Alignment with Weights) tool that can align multiple glycan structures, to aid in the understanding of their function as binding recognition molecules...
January 16, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28091661/biochemical-characterization-of-the-selenoproteome-in-gallus-gallus-via-bioinformatics-analysis-structure-function-relationships-and-interactions-of-binding-molecules
#8
Shi-Yong Zhu, Xue-Nan Li, Xiao-Chen Sun, Jia Lin, Wei Li, Cong Zhang, Jin-Long Li
Knowledge about mammalian selenoproteins is increasing. However, the selenoproteome of birds remains considerably less understood, especially concerning its biochemical characterization, structure-function relationships and the interactions of binding molecules. In this work, the SECIS elements, subcellular localization, protein domains and interactions of binding molecules of the selenoproteome in Gallus gallus were analyzed using bioinformatics tools. We carried out comprehensive analyses of the structure-function relationships and interactions of the binding molecules of selenoproteins, to provide biochemical characterization of the selenoproteome in Gallus gallus...
January 16, 2017: Metallomics: Integrated Biometal Science
https://www.readbyqxmd.com/read/28089718/cathelicidin-antimicrobial-peptide-from-alligator-mississippiensis-has-antibacterial-activity-against-multi-drug-resistant-acinetobacter-baumanii-and-klebsiella-pneumoniae
#9
Stephanie M Barksdale, Evelyn J Hrifko, Monique L van Hoek
Alligator mississippiensis (American alligator), a member of order Crocodilia, lives in bacteria-laden environments but is not often known to succumb to bacterial infections. Their serum has been shown to have antibacterial activity beyond that of human serum, and it is believed that this activity is partially due to cationic antimicrobial peptides (CAMPs). CAMPs are produced by many organisms as part of the innate immune system. CAMPs are attractive possible therapies against multi-drug resistant bacteria, such as those found in biofilm-infected war wounds, because they seldom cause genetic resistance in bacteria and are effective against antibiotic resistant bacteria...
January 12, 2017: Developmental and Comparative Immunology
https://www.readbyqxmd.com/read/28088763/scater-pre-processing-quality-control-normalization-and-visualization-of-single-cell-rna-seq-data-in-r
#10
Davis J McCarthy, Kieran R Campbell, Aaron T L Lun, Quin F Wills
MOTIVATION: Single-cell RNA sequencing (scRNA-seq) is increasingly used to study gene expression at the level of individual cells. However, preparing raw sequence data for further analysis is not a straightforward process. Biases, artifacts and other sources of unwanted variation are present in the data, requiring substantial time and effort to be spent on pre-processing, quality control (QC) and normalization. RESULTS: We have developed the R/Bioconductor package scater to facilitate rigorous pre-processing, quality control, normalization and visualization of scRNA-seq data...
January 14, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28088762/the-super-n-motifs-model-a-novel-alignment-free-approach-for-representing-and-comparing-rna-secondary-structures
#11
Jean-Pierre Séhi Glouzon, Jean-Pierre Perreault, Shengrui Wang
MOTIVATION: Comparing ribonucleic acid (RNA) secondary structures of arbitrary size uncovers structural patterns that can provide a better understanding of RNA functions. However, performing fast and accurate secondary structure comparisons is challenging when we take into account the RNA configuration (i.e. linear or circular), the presence of pseudoknot and G-quadruplex (G4) motifs and the increasing number of secondary structures generated by high-throughput probing techniques. To address this challenge, we propose the super-n-motifs model based on a latent analysis of enhanced motifs comprising not only basic motifs but also adjacency relations...
January 14, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28088504/novel-insights-into-the-transport-mechanism-of-the-human-amino-acid-transporter-lat1-slc7a5-probing-critical-residues-for-substrate-translocation
#12
Lara Napolitano, Michele Galluccio, Mariafrancesca Scalise, Chiara Parravicini, Luca Palazzolo, Ivano Eberini, Cesare Indiveri
BACKGROUND: LAT1 (SLC7A5) is the transport competent unit of the heterodimer formed with the glycoprotein CD98 (SLC3A2). It catalyzes antiport of His and some neutral amino acids such as Ile, Leu, Val, Cys, Met, Gln and Phe thus being involved in amino acid metabolism. Interestingly, LAT1 is over-expressed in many human cancers that are characterized by increased demand of amino acids. Therefore LAT1 was recently acknowledged as a novel target for cancer therapy. However, knowledge on molecular mechanism of LAT1 transport is still scarce...
January 11, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28078515/capturing-genomic-relationships-that-matter
#13
REVIEW
Cameron S Osborne, Borbála Mifsud
There is a strong interrelationship within the cell nucleus between form and function of the genome. This connection is exhibited across multiple hierarchies, ranging from grand-scale positioning of chromosomes and their intersection with specific nuclear functional activities, the segregation of chromosome structure into distinct domains and long-range regulatory contacts that drive spatial and temporal expression patterns of genes. Fifteen years ago, the development of the chromosome conformation capture method placed the nature of specific, long-range regulatory interactions under scrutiny...
January 11, 2017: Chromosome Research
https://www.readbyqxmd.com/read/28075353/biochemical-and-structural-insights-into-a-novel-thermostable-%C3%AE-1-3-galactosidase-from-marinomonas-sp-bsi20414
#14
Haitao Ding, Qian Zeng, Lili Zhou, Yong Yu, Bo Chen
A novel β-1,3-galactosidase, designated as MaBGA (β-galactosidase from Marinomonas sp. BSi20414), was successfully purified to homogeneity from Marinomonas sp. BSi20414 isolated from Arctic sea ice by ammonium sulfate precipitation and anion exchange chromatography, resulting in an 8.12-fold increase in specific activity and 9.9% recovery in total activity. MaBGA displayed its maximum activity at pH 6.0 and 60 °C, and maintained at least 90% of its initial activity over the pH range of 5.0-8.0 after incubating for 1 h...
January 8, 2017: Marine Drugs
https://www.readbyqxmd.com/read/28073961/genetic-characterization-of-mcr-1-bearing-plasmids-to-depict-molecular-mechanisms-underlying-dissemination-of-the-colistin-resistance-determinant
#15
Ruichao Li, Miaomiao Xie, Jinfei Zhang, Zhiqiang Yang, Lizhang Liu, Xiaobo Liu, Zhiwei Zheng, Edward Wai-Chi Chan, Sheng Chen
OBJECTIVES: To analyse and compare mcr-1-bearing plasmids from animal Escherichia coli isolates, and to investigate potential mechanisms underlying dissemination of mcr-1. METHODS: Ninety-seven ESBL-producing E. coli strains isolated from pig farms in China were screened for the mcr-1 gene. Fifteen mcr-1-positive strains were subjected to molecular characterization and bioinformatic analysis of the mcr-1-bearing plasmids that they harboured. RESULTS: Three major types of mcr-1-bearing plasmids were recovered: IncX4 (∼33 kb), IncI2 (∼60 kb) and IncHI2 (∼216-280 kb), among which the IncX4 and IncI2 plasmids were found to harbour the mcr-1 gene only, whereas multiple resistance elements including blaCTX-M, blaCMY, blaTEM, fosA, qnrS, floR and oqxAB were detected, in various combinations, alongside mcr-1 in the IncHI2 plasmids...
September 28, 2016: Journal of Antimicrobial Chemotherapy
https://www.readbyqxmd.com/read/28073762/a-dna-intercalation-methodology-for-an-efficient-prediction-of-ligand-binding-pose-and-energetics
#16
Anjali Soni, Pooja Khurana, Tanya Singh, B Jayaram
MOTIVATION: Drug intercalation is an important strategy for DNA inhibition which is often employed in cancer chemotherapy. Despite its high significance, the field is characterized by limited success in identification of novel intercalator molecules and lack of automated and dedicated drug-DNA intercalation methodology. RESULTS: We report here a novel intercalation methodology (christened 'Intercalate') for predicting both the structures and energetics of DNA-intercalator complexes, covering the processes of DNA unwinding and (non-covalent) binding...
January 10, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28069708/ubiquitylation-dependent-oligomerization-regulates-activity-of-nedd4-ligases
#17
Ilan Attali, William Sam Tobelaim, Avinash Persaud, Khatereh Motamedchaboki, Kobi J Simpson-Lavy, Bayan Mashahreh, Olga Levin-Kravets, Tal Keren-Kaplan, Inbar Pilzer, Martin Kupiec, Reuven Wiener, Dieter A Wolf, Daniela Rotin, Gali Prag
Ubiquitylation controls protein function and degradation. Therefore, ubiquitin ligases need to be tightly controlled. We discovered an evolutionarily conserved allosteric restraint mechanism for Nedd4 ligases and demonstrated its function with diverse substrates: the yeast soluble proteins Rpn10 and Rvs167, and the human receptor tyrosine kinase FGFR1 and cardiac IKS potassium channel. We found that a potential trimerization interface is structurally blocked by the HECT domain α1-helix, which further undergoes ubiquitylation on a conserved lysine residue...
January 9, 2017: EMBO Journal
https://www.readbyqxmd.com/read/28069396/multi-level-evaluation-of-escherichia-coli-polyphosphate-related-mutants-using-global-transcriptomic-proteomic-and-phenomic-analyses
#18
Macarena Varas, Camilo Valdivieso, Cecilia Mauriaca, Javiera Ortíz-Severín, Alberto Paradela, Ignacio Poblete-Castro, Ricardo Cabrera, Francisco P Chávez
BACKGROUND: Polyphosphate (polyP) is a linear biopolymer found in all living cells. In bacteria, mutants lacking polyphosphate kinase 1 (PPK1), the enzyme responsible for synthesis of most polyP, have many structural and functional defects. However, little is known about the causes of these pleiotropic alterations. The link between ppk1 deletion and those numerous phenotypes observed can be the result of complex molecular interactions that can be elucidated via a systems biology approach...
January 6, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28068479/secretable-small-rnas-via-outer-membrane-vesicles-in-periodontal-pathogens
#19
J-W Choi, S-C Kim, S-H Hong, H-J Lee
MicroRNAs (miRNAs) have been shown to be major regulators of eukaryotic gene expression. However, bacterial RNAs comparable in size to eukaryotic miRNAs (18-22 nucleotides) have received little attention. Recently, a novel class of small RNAs similar in size to miRNAs (miRNA-size, small RNAs or msRNAs) have also been found in several bacteria. Like miRNAs, msRNAs are approximately 15 to 25 nucleotides in length, and their precursors are predicted to form a hairpin loop secondary structure. Here, we identified msRNAs in the periodontal pathogens Aggregatibacter actinomycetemcomitans, Porphyromonas gingivalis, and Treponema denticola...
January 1, 2017: Journal of Dental Research
https://www.readbyqxmd.com/read/28067221/quantum-chemical-insights-from-deep-tensor-neural-networks
#20
Kristof T Schütt, Farhad Arbabzadah, Stefan Chmiela, Klaus R Müller, Alexandre Tkatchenko
Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks, which leads to size-extensive and uniformly accurate (1 kcal mol(-1)) predictions in compositional and configurational chemical space for molecules of intermediate size...
January 9, 2017: Nature Communications
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