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Spectroscopic characterization of N,N’-bis(salicylidene)pentane-1,3-diamine nickel(II) complex
김길훈,원호식 한국자기공명학회 2014 Journal of the Korean Magnetic Resonance Society Vol.18 No.2
The N2O2 tetradentate Schiff base ligand, N,N’-bis(salicylidene)pentane-1,3-diamine (Salpn), coupled with 1:2 concentration ratio of 1,3-diamino- pentane and salicylaldehyde was used to produce a series of macrocyclic Nikel(Ⅱ) complexes. In the metal complexation, it was observed that Salpn macrocyclic ligand can adopt more than a metal ion giving an unique multinuclear metal complexes including Ni(II)Salpn and Ni(II)3(Salpn)2. Characteristic IR υ(M-O) peaks for Ni(II)Salpn and Ni(II)3(Salpn)2 were observed to be 1028cm-1 and 1024cm-1, respectively. Characteristic UV-Vis absorption λmax peaks for Ni(II)3(Salpn)2 were observed to be 241nm and 401 nm. Structural characterization of Ni(II)3(Salpn)2 by NMR exhibits that the salicylidene ring moiety has two different resonance signals originated from the magnetically asymmetric diligand and trinuclear bis complex. Complete NMR signal assignments and characterizations elucidating structural features of Ni(II)3(Salpn)2 were described in detail.
이기영,강수진,배예지,이규연,김지훈,이인권,이봉진 한국자기공명학회 2013 Journal of the Korean Magnetic Resonance Society Vol.17 No.2
HP1492 is a NifU-like protein of Helicobacter pylori (H. pylori) and plays a role as a scaffold which transfer Fe-S cluster to Fe-S proteins like Ferredoxin. To understand how to bind to iron ion or iron-sulfur cluster, HP1492 was expressed and purified in Escherichia coli (E. coli). From the NMR measurement, we could carry out the sequence specific backbone resonance assignment of HP1492. Approximately 91% of all resonances could be assigned unambiguously. By analyzing results of CSI and TALOS from NMR data, we could predict the secondary structure of HP1492, which consists of three a-helices and three b-sheets. This study is an essential step towards the structural characterization of HP1492.
이종재,유중기,김진경,손우성 한국자기공명학회 2013 Journal of the Korean Magnetic Resonance Society Vol.17 No.1
Immortalization-upregulated protein-1 (IMUP-1) genes have been cloned and are known to be involved in SV40-mediated immortalization. IMUP-1 gene is highly expressed in various cancer cell lines and tumors, suggesting the possibility that they might be involved in tumorigenicity. Previously, there were several problems for overexpression of IMUP-1 in bacterial expression systems including low solubility and aggregation due to unstructured property. To investigate the structural properties, it is necessary to obtain lots of pure and soluble proteins. Accordingly, the co-expression systems of bacterial chaperone proteins, GroEL-GroES, were used to increase solubility of IMUP-1. From the analysis of NMR and CD experiment data, it is suggested that the protein adopt typical the random coil properties in solution.
Four new cyclic peroxides from the Marine Sponge Plakortissimplex
황병수,노정래 한국자기공명학회 2013 Journal of the Korean Magnetic Resonance Society Vol.17 No.1
Four new cyclic peroxide compounds (1 ~ 4) were isolated from the marine sponge Plakortis simplex. Their structures including relative stereochemistry were determined by MS and NMR analysis. All compounds, a side carbon chain with 10 carbons, were very unstable. After transformation into methyl ester analogues, the structure determination was conducted. Compounds 1a and 2a are stereoisomers, assigned as 3S*, 4S*, 6R* and 3R*, 4S*, 6R*, respectively. Similarly, compounds 3a and 4a, replaced the methoxy group with an aliphatic methyl, are also stereoisomers. Compounds 1a and 2a exhibited the strong antifungal effect against the fungus Candida albicans.
백윤기,Celesta L. Chang 한국자기공명학회 2013 Journal of the Korean Magnetic Resonance Society Vol.17 No.1
The temperature dependences of the NMR spectrum and the spin-lattice relaxation times in KH2PO4 were investigated via single-crystal NMR and MAS NMR. The stretched-exponential relaxation that occurred because of the distribution of correlation times was indicative of the degree of the distribution of the double-well potential on the hydrogen bond. The behaviors responsible for the strong temperature dependences of the 1H and 31P spin-lattice relaxation times in the rotating frame T1ρ in KH2PO4 are likely related to the reorientational motion of the hydrogen-bond geometry and the PO4 tetrahedral distortion.
Applications of NMR spectroscopy based metabolomics: a review
윤다혜,이민지,김시원,김석만 한국자기공명학회 2013 Journal of the Korean Magnetic Resonance Society Vol.17 No.1
Metabolomics is the study which detects the changes of metabolites level. Metabolomics is a terminal view of the biological system. The end products of the metabolism, metabolites, reflect the responses to external environment. Therefore metabolomics gives the additional information about understanding the metabolic pathways. These metabolites can be used as biomarkers that indicate the disease or external stresses such as exposure to toxicant. Many kinds of biological samples are used in metabolomics, for example, cell, tissue, and bio fluids. NMR spectroscopy is one of the tools of metabolomics. NMR data are analyzed by multivariate statistical analysis and target profiling technique. Recently, NMR-based metabolomics is a growing field in various studies such as disease diagnosis, forensic science, and toxicity assessment.
이인균,이기영,김지훈,채수산나,이봉진 한국자기공명학회 2013 Journal of the Korean Magnetic Resonance Society Vol.17 No.1
SAV0506 is an 87 residue hypothetical protein from Staphylococcus aureus strain Mu50 and also predicted to have similar function to ribosome associated heat shock protein, Hsp 15. Hsp15 is thought to be involved in the repair mechanism of erroneously produced 50S ribosome subunit. In this report, we present the sequence specific backbone resonance assignment of SAV0506. About 82.5% of all resonances could be assigned unambiguously. By analyzing deviations of the Cα and Cβ chemical shift values, we could predict the secondary structure of SAV0506. This study is an essential step towards the structural characterization of SAV0506.
김정목,원형식,강사욱 한국자기공명학회 2013 Journal of the Korean Magnetic Resonance Society Vol.17 No.1
BldD, a developmental transcription factor from Streptomyces coelicolor, is a homodimeric, DNA-binding protein with 167 amino acids in each subunit. Each monomer consists of two structurally distinct domains, the N-terminal domain (BldD-NTD) responsible for DNA-binding and dimerization and the C-terminal domain (BldD-CTD). In contrast to the BldD-NTD, of which crystal structure has been solved, the BldD-CTD has been characterized neither in structure nor in function. Thus, in terms of structural genomics, structural study of the BldD-CTD has been conducted in solution, and in the present work, mainchain NMR assignments of the recombinant BldD-CTD (residues 80-167 of BldD) could be achieved by a series of heteronuclear multidimensional NMR experiments on a [13C/15N]-enriched protein sample. Finally, the secondary structure prediction by CSI and TALOS+ analysis using the assigned chemical shifts data identified a β-α-α-β-α-α-α topology of the domain. The results will provide the most fundamental data for more detailed approach to the atomic structure of the BldD-CTD, which would be essential for entire understanding of the molecular function of BldD.
Line-profile Formula in the Carbon Nanotubes by Electron Spin Resonance
박정일,이행기 한국자기공명학회 2012 Journal of the Korean Magnetic Resonance Society Vol.16 No.1
The line-width of carbon nanotubes (CNTs) was studied as a function of the temperature at a frequency of 9.49 GHz in the presence of external electromagnetic radiation. The relative frequency dependence of the absorption power is obtained with the projection operator technique (POT) proposed by Kawabata. The line-width increased as the temperature increased in the high-temperature region (T>200 K). The scattering is little affected in the low-temperature region (T<200 K) because there is no correlation between the resonance field and the Fermi-Dirac distribution function. Thus, the present technique is considered to be more convenient to explain the resonant system as in the case of other optical transition problems.
김자한,황금숙,박정대,박성수 한국자기공명학회 2012 Journal of the Korean Magnetic Resonance Society Vol.16 No.1
Metabolomic studies using human urine have shown that human metabolism is altered by a variety of environmental, cultural, and physiological factors. Comprehensive information about normal human metabolite profiles is necessary for accurate clinical diagnosis of disease and for disease prevention and treatment. In this study, metabolite correlation analyses, using 1H nuclear magnetic resonance (NMR) spectroscopy coupled with multivariate statistics, were performed on human urine to compare metabolic differences based on gender and/or obesity in healthy human subjects. First, we applied partial least squares discriminant analysis to the NMR spectral data set to verify the data’s ability to discriminate by gender and obesity. Then, the differences in metabolite–metabolite correlation between male and female, and between normal and high body mass index (obese) subjects were investigated through pairwise correlations. Creatine and several metabolites, including isoleucine, trans-aconitate, and trimethylamine N-oxide (TMAO), exhibited different quantitative relationships depending on gender. Dimethylamine had a different correlation with glycine and TMAO, based on gender. The correlation of TMAO with amino acids was considerably lower in obese, compared to normal, subjects. We expect that the results will shed light on the metabolic pathways of healthy humans and will assist in the accurate diagnosis of human disease.