ASPP2 and iASPP bind to p53 through their conserved ANK-SH3 domains to respectively promote and inhibit p53-dependent cell apoptosis. While crystallography has indicated that these two proteins employ distinct surfaces of their ANK-SH3 domains to bind to p53, solution NMR data has suggested similar surfaces. In this study, we employed multi-scale molecular dynamics (MD) simulations combined with free energy calculations to reconcile the discrepancy in the binding modes. We demonstrated that the...
[NMR paper] Binding of Glycans to the SARS CoV-2 Spike Protein, an Open Question: NMR Data on Binding Site Localization, Affinity, and Selectivity
Binding of Glycans to the SARS CoV-2 Spike Protein, an Open Question: NMR Data on Binding Site Localization, Affinity, and Selectivity
We have used NMR experiments to explore binding of selected glycans and glycomimetics to the SARS CoV-2 spike glycoprotein (S-protein) and to its receptor binding domain (RBD). STD NMR experiments confirm binding of sialoglycans to the S-protein of the prototypic Wuhan strain virus and yield dissociation constants in the mM range. The absence of STD effects for sialoglycans in the presence of the Omicron/BA.1 S-protein reflects a loss of binding as a result...
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[ASAP] Distribution of Aluminum Species in Zeolite Catalysts: 27Al NMR of Framework, Partially-Coordinated Framework, and Non-Framework Moieties
Distribution of Aluminum Species in Zeolite Catalysts: 27Al NMR of Framework, Partially-Coordinated Framework, and Non-Framework Moieties
Kuizhi Chen, Zhehong Gan, Sarah Horstmeier, and Jeffery L. White
https://pubs.acs.org/na101/home/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.1c02361/20210421/images/medium/ja1c02361_0009.gif
Journal of the American Chemical Society
DOI: 10.1021/jacs.1c02361
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[NMR paper] Analysis of Binding Mode of 2'-GMP to Proteins Using 1H/31P NMR Spectroscopy.
Analysis of Binding Mode of 2'-GMP to Proteins Using 1H/31P NMR Spectroscopy.
Related Articles Analysis of Binding Mode of 2'-GMP to Proteins Using 1H/31P NMR Spectroscopy.
Anal Sci. 2020 Aug 07;:
Authors: Suka N, Okizumi K, Furihata K, Tashiro M
PMID: 32779575
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[NMR paper] Human substance P receptor binding mode of the antagonist drug aprepitant by NMR and crystallography.
Human substance P receptor binding mode of the antagonist drug aprepitant by NMR and crystallography.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.nature.com-images-lo_npg.gif http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/https:--www.ncbi.nlm.nih.gov-corehtml-pmc-pmcgifs-pubmed-pmc.png Related Articles Human substance P receptor binding mode of the antagonist drug aprepitant by NMR and crystallography.
Nat Commun. 2019 02 07;10(1):638
Authors: Chen S, Lu M, Liu D, Yang L, Yi C, Ma L, Zhang H, Liu Q,...
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Sensitive NMR Approach for Determining the Binding Mode of Tightly Binding Ligand Molecules to Protein Targets
Sensitive NMR Approach for Determining the Binding Mode of Tightly Binding Ligand Molecules to Protein Targets
Wan-Na Chen, Christoph Nitsche, Kala Bharath Pilla, Bim Graham, Thomas Huber, Christian D. Klein and Gottfried Otting
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.6b00416/20160324/images/medium/ja-2016-004167_0006.gif
Journal of the American Chemical Society
DOI: 10.1021/jacs.6b00416
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/jacsat/~4/yfHNdUxBP5M
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[NMR paper] Sensitive NMR Approach for Determining the Binding Mode of Tightly Binding Ligand Molecules to Protein Targets.
Sensitive NMR Approach for Determining the Binding Mode of Tightly Binding Ligand Molecules to Protein Targets.
Sensitive NMR Approach for Determining the Binding Mode of Tightly Binding Ligand Molecules to Protein Targets.
J Am Chem Soc. 2016 Mar 14;
Authors: Chen WN, Nitsche C, Pilla KB, Graham B, Huber T, Klein CD, Otting G
Abstract
Structure-guided drug design relies on detailed structural knowledge of protein-ligand complexes, but crystallization of co-complexes is not always possible. Here we present a sensitive nuclear...
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03-15-2016 11:57 AM
[NMR paper] Unique Structure and Dynamics of the EphA5 Ligand Binding Domain Mediate Its Binding Specificity as Revealed by X-ray Crystallography, NMR and MD Simulations.
Unique Structure and Dynamics of the EphA5 Ligand Binding Domain Mediate Its Binding Specificity as Revealed by X-ray Crystallography, NMR and MD Simulations.
Unique Structure and Dynamics of the EphA5 Ligand Binding Domain Mediate Its Binding Specificity as Revealed by X-ray Crystallography, NMR and MD Simulations.
PLoS One. 2013;8(9):e74040
Authors: Huan X, Shi J, Lim L, Mitra S, Zhu W, Qin H, Pasquale EB, Song J
Abstract
The 16 EphA and EphB receptors represent the largest family of receptor tyrosine kinases, and their interactions...
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10-03-2013 03:31 PM
NMR Reveals a Different Mode of Binding of the Stam2 VHS Domain to Ubiquitin and Diubiquitin,
NMR Reveals a Different Mode of Binding of the Stam2 VHS Domain to Ubiquitin and Diubiquitin,
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/bichaw/0/bichaw.ahead-of-print/bi101594a/aop/images/medium/bi-2010-01594a_0006.gif
Biochemistry
DOI: 10.1021/bi101594a
http://feeds.feedburner.com/~ff/acs/bichaw?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/bichaw/~4/HJPaBUvhJsw
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Reconciling ASPP-p53 binding mode discrepancies through an ensemble binding framework that bridges crystallography and NMR data
Linear Mode
