[NMR paper] Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na(+)/K(+)-ATPase: A combined (31)P NMR study, ab initio calculations and crystallographic analysis.
Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na(+)/K(+)-ATPase: A combined (31)P NMR study, ab initio calculations and crystallographic analysis.
Related ArticlesReactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na(+)/K(+)-ATPase: A combined (31)P NMR study, ab initio calculations and crystallographic analysis.
J Inorg Biochem. 2017 Aug 26;176:90-99
Authors: Bošnjakovi?-Pavlovi? N, Bajuk-Bogdanovi? D, Zakrzewska J, Yan Z, Holclajtner-Antunovi? I, Gillet JM, Spasojevi?-de Biré A
Abstract
Influence of 12-tungstophosphoric acid (WPA) on conversion of adenosine triphosphate (ATP) to adenosine diphosphate (ADP) in the presence of Na(+)/K(+)-ATPase was monitored by (31)P NMR spectroscopy. It was shown that WPA exhibits inhibitory effect on Na(+)/K(+)-ATPase activity. In order to study WPA reactivity and intermolecular interactions between WPA oxygen atoms and different proton donor types (D=O, N, C), we have considered data for WPA based compounds from the Cambridge Structural Database (CSD), the Crystallographic Open Database (COD) and the Inorganic Crystal Structure Database (ICSD). Binding properties of Keggin's anion in biological systems are illustrated using Protein Data Bank (PDB). This work constitutes the first determination of theoretical Bader charges on polyoxotungstate compound via the Atom In Molecule theory. An analysis of electrostatic potential maps at the molecular surface and charge of WPA, resulting from DFT calculations, suggests that the preferred protonation site corresponds to WPA bridging oxygen. These results enlightened WPA chemical reactivity and its potential biological applications such as the inhibition of the ATPase activity.
PMID: 28869855 [PubMed - as supplied by publisher]
Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone
From The DNP-NMR Blog:
Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone
Kucuk, S.E., T. Biktagirov, and D. Sezer, Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone. Phys Chem Chem Phys, 2015. 17(38): p. 24874-84.
http://www.ncbi.nlm.nih.gov/pubmed/26343351
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01-16-2016 04:41 AM
[NMR paper] High-resolution screening combined with HPLC-HRMS-SPE-NMR for identification of fungal plasma membrane H(+)-ATPase inhibitors from plants.
High-resolution screening combined with HPLC-HRMS-SPE-NMR for identification of fungal plasma membrane H(+)-ATPase inhibitors from plants.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles High-resolution screening combined with HPLC-HRMS-SPE-NMR for identification of fungal plasma membrane H(+)-ATPase inhibitors from plants.
J Agric Food Chem. 2014 Jun 18;62(24):5595-602
Authors: Kongstad KT, Wubshet SG, Johannesen A, Kjellerup L, Winther AM, Jäger AK, Staerk D
...
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04-14-2015 01:24 PM
[NMR paper] Atomic Resolution Structure of a Protein Prepared by Non-Enzymatic His-Tag Removal. Crystallographic and NMR Study of GmSPI-2 Inhibitor.
Atomic Resolution Structure of a Protein Prepared by Non-Enzymatic His-Tag Removal. Crystallographic and NMR Study of GmSPI-2 Inhibitor.
Related Articles Atomic Resolution Structure of a Protein Prepared by Non-Enzymatic His-Tag Removal. Crystallographic and NMR Study of GmSPI-2 Inhibitor.
PLoS One. 2014;9(9):e106936
Authors: Kopera E, Bal W, Lenar?i? Živkovi? M, Dvornyk A, Kludkiewicz B, Grzelak K, Zhukov I, Zagórski-Ostoja W, Jaskolski M, Krzywda S
Abstract
Purification of suitable quantity of homogenous protein is very...
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09-19-2014 03:07 PM
[NMR paper] Monitoring ATP hydrolysis and ATPase inhibitor screening using (1)H NMR.
Monitoring ATP hydrolysis and ATPase inhibitor screening using (1)H NMR.
Related Articles Monitoring ATP hydrolysis and ATPase inhibitor screening using (1)H NMR.
Chem Commun (Camb). 2014 Aug 29;
Authors: Guo B, Gurel PS, Shu R, Higgs HN, Pellegrini M, Mierke DF
Abstract
We present a versatile method to characterize ATPase and kinase activities and discover new inhibitors of these proteins. The proton NMR-based assay directly monitors ATP turnover and is easy to implement, requires no additional reagents and can potentially be...
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08-30-2014 11:00 PM
[NMR paper] Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations.
Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations.
Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations.
Phys Chem Chem Phys. 2014 Jul 23;
Authors: Zhu T, Zhang JZ, He X
Abstract
In this work, protein side chain (1)H chemical shifts are used as probes to detect and correct side-chain packing errors in protein's NMR structures through structural refinement. By applying the automated...
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07-24-2014 11:56 AM
[NMR paper] Enzyme Active Site Interactions by Raman/FTIR, NMR, and Ab Initio Calculations.
Enzyme Active Site Interactions by Raman/FTIR, NMR, and Ab Initio Calculations.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Enzyme Active Site Interactions by Raman/FTIR, NMR, and Ab Initio Calculations.
Adv Protein Chem Struct Biol. 2013;93:153-82
Authors: Deng H
Abstract
Characterization of enzyme active site structure and interactions at high resolution is important for the understanding of the enzyme catalysis. Vibrational frequency and...
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09-11-2013 09:15 PM
[NMR paper] Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
Related Articles Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
Phys Chem Chem Phys. 2013 Apr 12;
Authors: Tan HJ, Bettens RP
Abstract
NMR chemical shift is a molecular property that can be computed from first principles. In this work we show that by utilizing our combined fragmentation method (CFM), one is able to accurately compute this property for small proteins. Without nonbonded interactions, the root mean...
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04-16-2013 07:46 PM
[NMR paper] Activity and NMR structure of synthetic peptides of the bovine ATPase inhibitor prote
Activity and NMR structure of synthetic peptides of the bovine ATPase inhibitor protein, IF1.
Related Articles Activity and NMR structure of synthetic peptides of the bovine ATPase inhibitor protein, IF1.
Peptides. 2002 Dec;23(12):2127-41
Authors: de Chiara C, Nicastro G, Spisni A, Zanotti F, Cocco T, Papa S
The protein IF(1) is a natural inhibitor of the mitochondrial F(o)F(1)-ATPase. Many investigators have been prompted to identify the shortest segment of IF(1), retaining its native activity, for use in biomedical applications. Here, the...
Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na(+)/K(+)-ATPase: A combined (31)P NMR study, ab initio calculations and crystallographic analysis.
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