1H, 15N, 13C backbone resonance assignments of human soluble catechol O
Biomolecular NMR Assignments - Catechol O-methyltransferase (COMT) is an enzyme that plays a major role in catechol neurotransmitter deactivation. ... Cliff, M.J. et al. 1 H, 15 N, 13 C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with S-adenosyl-l-methionine and 3,5-dinitrocatechol. Biomol NMR Assign ...
Unambiguous NMR Structural Determination of (+)-Catechin—Laccase
Five fractions were then isolated and analyzed by 1D and 2D NMR spectroscopy. The addition of traces of cadmium nitrate in the samples solubilized in acetone-d 6 led to fully resolved NMR signals of phenolic protons, allowing the unambiguous structural determination of six reaction products, one of the fractions containing two enantiomers ...
1 H, 15 N, 13 C backbone resonance assignments of human ...
Catechol O-methyltransferase (COMT) is an enzyme that plays a major role in catechol neurotransmitter deactivation. ... 1 H, 15 N, 13 C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with S-adenosyl-L-methionine and 3,5-dinitrocatechol Biomol NMR Assign. 2017 Apr;11(1):57-61. doi: 10.1007/s12104-016-9720-9.
Reaction Pathways in Catechol/Primary Amine Mixtures: A Window on
The oxidized 4MC may react with PA to form catechol-amine adducts. However, 1 H NMR could not detect the precipitates observed in the reaction mixture, and additional techniques are needed to identify the reaction products. UV-vis measurements. ... Using the assignments from LC-MS, we found that the reaction between 4MC and PA under the current ...
1H, 15N, 13C backbone resonance assignments of human soluble catechol
1H, 15N, 13C backbone resonance assignments of human soluble catechol Omethyltransferase in complex with S-adenosyl-L-methionine and 3,5-dinitrocatechol. Biomolecular NMR Assignments. 2017 Apr;11(1):57-61. Epub 2016 Dec 15. doi: 10.1007/s12104-016-9720-9
1H, 15N, 13C backbone resonance assignments of human soluble catechol O
Biological context. Catechol O-methyltransferase (COMT, EC 2.1.1.6) is a ubiquitous bisubstrate magnesium-dependent enzyme found in plants, animals and microorganisms.It catalyses the transfer of a methyl group from S-adenosyl-l-methionine (SAM) to one of the hydroxyl oxygen atoms (preferentially the 3-hydroxyl) in a catechol substrate (Mannisto and Kaakkola 1999).
1H, 13C, 15N backbone resonance assignments of the apo and ...
Biomolecular NMR Assignments - Streptococcus pneumoniae is a Gram-positive human pathogen that causes millions of infections worldwide with an increasing occurrence of antibiotic resistance. ... (III) and the catechol siderophore-mimic 4-LICAM. These studies provide valuable information for further functional studies of interactions with other ...
1H, 15N, 13C backbone resonance assignments of human soluble catechol O
1H, 15N, 13C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with S-adenosyl-L-methionine and 3,5-dinitrocatechol. 1 Coronavirus: Find the latest articles and preprints
1 H,15N,13C backbone resonance assignments of human soluble catechol O
PDF | Catechol O-methyltransferase (COMT) is an enzyme that plays a major role in catechol neurotransmitter deactivation. ... X-ray crystal structures and NMR backbone assignments of the ternary ...
Anion binding by catechols—an NMR, optical and electrochemical study
In particular, we compare catechol (1,2-dihydroxybenzene) and resorcinol (1,3-dihydroxybenzene) which show interesting and different selectivities between the halide anions in acetonitrile solution. Catechol binds tetrabutylammononium (TBA) chloride almost 30 times more strongly than TBA bromide, whilst for resorcinol, this difference drops to ...
1H and 13C NMR Assignments of Some Green Tea Polyphenols
Complete and unequivocal 1 H and 13 C NMR assignments for a range of green tea polyphenols [epiafzelechin, catechin, epicatechin, gallocatechin, epigallocatechin, catechin-3-O-gallate, epicatechin-3-O-gallate, gallocatechin-3-O-gallate, epigallocatechin-3-O-gallate and epigallocatechin-3-O-(3′-O-methyl)-gallate] in acetone-d 6 solvent have been achieved using the 2D proton-carbon ...
catechol
The Automated Topology Builder (ATB) and Repository is intended to facilitate the development of molecular force fields for Molecular Dynamics or Monte Carlo simulations of biomolecular systems. Applications include the study of biomolecule:ligand complexes, free energy calculations, structure-based drug design and refinement of x-ray crystal ...
1HN, 13C, and 15N backbone resonance assignments of the ...
Since NMR spectroscopy provides unique capabilities for identifying small molecules that bind specifically to DNA ligase IIIα versus the other DNA ligases), the backbone 1 H N, 13 C, and 15 N NMR resonance assignments were completed for a 222 amino acid DNA-binding domain of human DNA ligase III. These NMR assignments represent a vital first ...
New Insights into Catechol Oxidation
As compared with the product 3 a obtained from 4-nitrophenylhydrazine 2 a and catechol the ss 13 C-NMR spectrum of the 2, 4-dinitrophenyl product 3 b shows much more intense signals in the region 135-150 ppm due to the higher number of aromatic C-atoms substituted by N-atoms as found in nitro groups. Low intensity broad signals at around 176 ...
Catechin and epicatechin deprotonation followed by 13C NMR
Such selective behavior allows us, with the unambiguous assignment of 13 C NMR signals of flavan-3-ols, 16., ... (from 5-C to 10-C) clearly show that the deprotonation of A-ring phenolic groups occurs in competition with the catechol deprotonation. More precisely, the preferential site of deprotonation on the A ring is determined by the ...
Human Metabolome Database: 1H NMR Spectrum (1D, 600 MHz, H2O
Spectrum Details. HMDB ID: HMDB0000957. Compound name: Pyrocatechol. Spectrum type: 1 H NMR Spectrum (1D, 600 MHz, H 2 O, experimental) Disclaimer: While we have made our best-effort to label most spectral peaks, certain spectral features may not be fully annotated in all NMR spectra.
Assignment of Peaks
The Assignment Panel can also be called directly from a Peak Table in the Peak Lists pop-up. The Assignment Panel will show a field for each dimension of the peak. On the left there is the information on isotope type and chemical shift and what assignments have been made for the peak. On the right hand side are possible assignment options.
Tandem conversion of lignin to catechols via demethylation and
The MWL and demethylated lignin were subjected to HSQC NMR analysis to monitor the structural changes. The HSQC spectra with peak assignments and representative substructures of lignins are shown in Fig. 2.The correlations corresponding to the side-chain C/H pairs for β-O-4 (substructure A), phenylcoumaran (substructure B), and resinol (substructure C) units were clearly observed in the HSQC ...
Heterogeneous Oxidation of Catechol
The related generation of cross-links among two catechol rings in aqueous solutions has been identified during the catalytic oxidation with biomimetic iron-porphyrin by NMR spectroscopy. (35) In agreement with previous studies, (35) the coupling reaction is proposed to preferentially form C-C bonds over the alternative aryloxy products with C ...
PDF Backbone 1H, 15N, and 13C resonance assignments of the non ...
Here, we report the backbone. 1H, 15N, 13C resonance assignments of the full-length NS2B by high-resolution NMR. The backbone assignment will be necessary for determining the three-dimensional structure and backbone dynamics of NS2B, interaction mapping and screen- ing potential of antiviral drugs against ZIKV and related pathogenic aviviruses.
Molbank
In order to achieve a full NMR assignment for compound 3, and for comparison 1, a range of additional spectra were obtained including DEPTQ 13 C, HSQC, ... The similar compound catechol sulfate 6 has been characterised twice by X-ray diffraction [8,9], and its structural parameters are also included in Table 3 for comparison. Again, in both ...
Catechol
Catechol, a naturally occurring and an important industrial chemical, has been shown to have strong promotion activity and induce glandular stomach tumors in rodents. In addition, catechol is a major metabolite of carcinogenic benzene. To clarify the carcinogenic mechanism of catechol, we investigated DNA damage using human cultured cell lines ...
Assignment of finely resolved 13C NMR spectra of poly(vinyl alcohol
Abstract. 13 C NMR spectra of three poly (vinyl alcohol)s differing in the stereoregularity (atactic, syndiotactic-rich and isotactic-rich) were determined in DMSO- d6 and D 2 O. The methylene and methine carbon absorptions including so far unassigned ones (mmmr heptad signals in mm-centered region and all heptad signals in mr-centered region ...
COMMENTS
Biomolecular NMR Assignments - Catechol O-methyltransferase (COMT) is an enzyme that plays a major role in catechol neurotransmitter deactivation. ... Cliff, M.J. et al. 1 H, 15 N, 13 C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with S-adenosyl-l-methionine and 3,5-dinitrocatechol. Biomol NMR Assign ...
Five fractions were then isolated and analyzed by 1D and 2D NMR spectroscopy. The addition of traces of cadmium nitrate in the samples solubilized in acetone-d 6 led to fully resolved NMR signals of phenolic protons, allowing the unambiguous structural determination of six reaction products, one of the fractions containing two enantiomers ...
Catechol O-methyltransferase (COMT) is an enzyme that plays a major role in catechol neurotransmitter deactivation. ... 1 H, 15 N, 13 C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with S-adenosyl-L-methionine and 3,5-dinitrocatechol Biomol NMR Assign. 2017 Apr;11(1):57-61. doi: 10.1007/s12104-016-9720-9.
The oxidized 4MC may react with PA to form catechol-amine adducts. However, 1 H NMR could not detect the precipitates observed in the reaction mixture, and additional techniques are needed to identify the reaction products. UV-vis measurements. ... Using the assignments from LC-MS, we found that the reaction between 4MC and PA under the current ...
1H, 15N, 13C backbone resonance assignments of human soluble catechol Omethyltransferase in complex with S-adenosyl-L-methionine and 3,5-dinitrocatechol. Biomolecular NMR Assignments. 2017 Apr;11(1):57-61. Epub 2016 Dec 15. doi: 10.1007/s12104-016-9720-9
Biological context. Catechol O-methyltransferase (COMT, EC 2.1.1.6) is a ubiquitous bisubstrate magnesium-dependent enzyme found in plants, animals and microorganisms.It catalyses the transfer of a methyl group from S-adenosyl-l-methionine (SAM) to one of the hydroxyl oxygen atoms (preferentially the 3-hydroxyl) in a catechol substrate (Mannisto and Kaakkola 1999).
Biomolecular NMR Assignments - Streptococcus pneumoniae is a Gram-positive human pathogen that causes millions of infections worldwide with an increasing occurrence of antibiotic resistance. ... (III) and the catechol siderophore-mimic 4-LICAM. These studies provide valuable information for further functional studies of interactions with other ...
1H, 15N, 13C backbone resonance assignments of human soluble catechol O-methyltransferase in complex with S-adenosyl-L-methionine and 3,5-dinitrocatechol. 1 Coronavirus: Find the latest articles and preprints
PDF | Catechol O-methyltransferase (COMT) is an enzyme that plays a major role in catechol neurotransmitter deactivation. ... X-ray crystal structures and NMR backbone assignments of the ternary ...
In particular, we compare catechol (1,2-dihydroxybenzene) and resorcinol (1,3-dihydroxybenzene) which show interesting and different selectivities between the halide anions in acetonitrile solution. Catechol binds tetrabutylammononium (TBA) chloride almost 30 times more strongly than TBA bromide, whilst for resorcinol, this difference drops to ...
Complete and unequivocal 1 H and 13 C NMR assignments for a range of green tea polyphenols [epiafzelechin, catechin, epicatechin, gallocatechin, epigallocatechin, catechin-3-O-gallate, epicatechin-3-O-gallate, gallocatechin-3-O-gallate, epigallocatechin-3-O-gallate and epigallocatechin-3-O-(3′-O-methyl)-gallate] in acetone-d 6 solvent have been achieved using the 2D proton-carbon ...
The Automated Topology Builder (ATB) and Repository is intended to facilitate the development of molecular force fields for Molecular Dynamics or Monte Carlo simulations of biomolecular systems. Applications include the study of biomolecule:ligand complexes, free energy calculations, structure-based drug design and refinement of x-ray crystal ...
Since NMR spectroscopy provides unique capabilities for identifying small molecules that bind specifically to DNA ligase IIIα versus the other DNA ligases), the backbone 1 H N, 13 C, and 15 N NMR resonance assignments were completed for a 222 amino acid DNA-binding domain of human DNA ligase III. These NMR assignments represent a vital first ...
As compared with the product 3 a obtained from 4-nitrophenylhydrazine 2 a and catechol the ss 13 C-NMR spectrum of the 2, 4-dinitrophenyl product 3 b shows much more intense signals in the region 135-150 ppm due to the higher number of aromatic C-atoms substituted by N-atoms as found in nitro groups. Low intensity broad signals at around 176 ...
Such selective behavior allows us, with the unambiguous assignment of 13 C NMR signals of flavan-3-ols, 16., ... (from 5-C to 10-C) clearly show that the deprotonation of A-ring phenolic groups occurs in competition with the catechol deprotonation. More precisely, the preferential site of deprotonation on the A ring is determined by the ...
Spectrum Details. HMDB ID: HMDB0000957. Compound name: Pyrocatechol. Spectrum type: 1 H NMR Spectrum (1D, 600 MHz, H 2 O, experimental) Disclaimer: While we have made our best-effort to label most spectral peaks, certain spectral features may not be fully annotated in all NMR spectra.
The Assignment Panel can also be called directly from a Peak Table in the Peak Lists pop-up. The Assignment Panel will show a field for each dimension of the peak. On the left there is the information on isotope type and chemical shift and what assignments have been made for the peak. On the right hand side are possible assignment options.
The MWL and demethylated lignin were subjected to HSQC NMR analysis to monitor the structural changes. The HSQC spectra with peak assignments and representative substructures of lignins are shown in Fig. 2.The correlations corresponding to the side-chain C/H pairs for β-O-4 (substructure A), phenylcoumaran (substructure B), and resinol (substructure C) units were clearly observed in the HSQC ...
The related generation of cross-links among two catechol rings in aqueous solutions has been identified during the catalytic oxidation with biomimetic iron-porphyrin by NMR spectroscopy. (35) In agreement with previous studies, (35) the coupling reaction is proposed to preferentially form C-C bonds over the alternative aryloxy products with C ...
Here, we report the backbone. 1H, 15N, 13C resonance assignments of the full-length NS2B by high-resolution NMR. The backbone assignment will be necessary for determining the three-dimensional structure and backbone dynamics of NS2B, interaction mapping and screen- ing potential of antiviral drugs against ZIKV and related pathogenic aviviruses.
In order to achieve a full NMR assignment for compound 3, and for comparison 1, a range of additional spectra were obtained including DEPTQ 13 C, HSQC, ... The similar compound catechol sulfate 6 has been characterised twice by X-ray diffraction [8,9], and its structural parameters are also included in Table 3 for comparison. Again, in both ...
Catechol, a naturally occurring and an important industrial chemical, has been shown to have strong promotion activity and induce glandular stomach tumors in rodents. In addition, catechol is a major metabolite of carcinogenic benzene. To clarify the carcinogenic mechanism of catechol, we investigated DNA damage using human cultured cell lines ...
Abstract. 13 C NMR spectra of three poly (vinyl alcohol)s differing in the stereoregularity (atactic, syndiotactic-rich and isotactic-rich) were determined in DMSO- d6 and D 2 O. The methylene and methine carbon absorptions including so far unassigned ones (mmmr heptad signals in mm-centered region and all heptad signals in mr-centered region ...