The dengue protease NS2B/NS3pro has been reported to adopt either an 'open' or a 'closed' conformation. We have developed a conformational filter that combines NMR with MD simulations to identify conformational ensembles that dominate in solution. Experimental values derived from relaxation parameters for the backbone and methyl side chains were compared with the corresponding back-calculated relaxation parameters of different conformational ensembles obtained from free MD simulations. Our...
[NMR paper] NMR Characterization of the Papain-like Protease from SARS-CoV-2 Identifies the Conformational Heterogeneity in Its Inhibitor-Binding Site
NMR Characterization of the Papain-like Protease from SARS-CoV-2 Identifies the Conformational Heterogeneity in Its Inhibitor-Binding Site
Papain-like protease (PLpro) from severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2) is a prime target for the development of antivirals for Coronavirus disease 2019 (COVID-19). However, drugs that target the PLpro protein have not yet been approved. In order to gain insights into the development of a PLpro inhibitor, conformational dynamics of PLpro in complex with GRL0617, the most well-characterized PLpro inhibitor, were investigated using...
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07-21-2023 11:16 PM
[NMR paper] Co-refolding of a functional complex of Dengue NS3 protease and NS2B co-factor domain and backbone resonance assignment by solution NMR.
Co-refolding of a functional complex of Dengue NS3 protease and NS2B co-factor domain and backbone resonance assignment by solution NMR.
Related Articles Co-refolding of a functional complex of Dengue NS3 protease and NS2B co-factor domain and backbone resonance assignment by solution NMR.
Protein Expr Purif. 2017 Jul 24;:
Authors: Woestenenk E, Agback P, Unnerståle S, Henderson I, Agback T
Abstract
A novel approach for separate expression of dengue virus NS3 protease and its NS2B cofactor domain is described in this paper. The...
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07-29-2017 10:35 AM
[NMR paper] (15)N-H-Related Conformational Entropy Changes Entailed By Plexin-B1 RBD Dimerization: A Combined Molecular Dynamics/NMR Relaxation Approach.
(15)N-H-Related Conformational Entropy Changes Entailed By Plexin-B1 RBD Dimerization: A Combined Molecular Dynamics/NMR Relaxation Approach.
Related Articles (15)N-H-Related Conformational Entropy Changes Entailed By Plexin-B1 RBD Dimerization: A Combined Molecular Dynamics/NMR Relaxation Approach.
J Phys Chem B. 2017 Mar 10;:
Authors: Zerbetto M, Meirovitch E
Abstract
We report on a new method for determining function-related conformational entropy changes in proteins. Plexin-B1 RBD dimerization serves as example, and...
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03-11-2017 05:12 PM
[NMR paper] NMR and MD Studies Reveal That the Isolated Dengue NS3 Protease Is an Intrinsically Disordered Chymotrypsin Fold Which Absolutely Requests NS2B for Correct Folding and Functional Dynamics.
NMR and MD Studies Reveal That the Isolated Dengue NS3 Protease Is an Intrinsically Disordered Chymotrypsin Fold Which Absolutely Requests NS2B for Correct Folding and Functional Dynamics.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.plosone.org-images-pone_120x30.png http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.ncbi.nlm.nih.gov-corehtml-pmc-pmcgifs-pubmed-pmc.gif Related Articles NMR and MD Studies Reveal That the Isolated Dengue NS3 Protease Is an Intrinsically Disordered Chymotrypsin Fold Which Absolutely Requests...
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05-24-2016 11:36 AM
[NMR paper] Conformational change study of dengue virus NS2B-NS3 protease using 19F NMR spectroscopy.
Conformational change study of dengue virus NS2B-NS3 protease using 19F NMR spectroscopy.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Conformational change study of dengue virus NS2B-NS3 protease using 19F NMR spectroscopy.
Biochem Biophys Res Commun. 2015 Jun 12;461(4):677-80
Authors: Zhu L, Yang J, Li H, Sun H, Liu J, Wang J
Abstract
The dengue virus NS2B-NS3 protease (NS2B-NS3p), an important antiviral target for drug development,...
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08-02-2015 07:10 AM
[NMR paper] Membrane topology of NS2B of dengue virus revealed by NMR spectroscopy.
Membrane topology of NS2B of dengue virus revealed by NMR spectroscopy.
Related Articles Membrane topology of NS2B of dengue virus revealed by NMR spectroscopy.
Biochim Biophys Acta. 2015 Jun 11;
Authors: Li Y, Li Q, Wong YL, Liew LS, Kang C
Abstract
Non-structural (NS) proteins of dengue virus (DENV) are important for viral replication. There are four membrane proteins that are coded by viral genome. NS2B was shown to be one of the membrane proteins and its main function was confirmed to regulate viral protease activity. Its...
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06-15-2015 02:45 PM
[NMR paper] Combined (1) H-NMR and Molecular Dynamics Studies on Conformational Behaviour of a Model Heptapeptide, GRGDSPC.
Combined (1) H-NMR and Molecular Dynamics Studies on Conformational Behaviour of a Model Heptapeptide, GRGDSPC.
Related Articles Combined (1) H-NMR and Molecular Dynamics Studies on Conformational Behaviour of a Model Heptapeptide, GRGDSPC.
Chem Biol Drug Des. 2014 Apr 25;
Authors: Kulkarni AK, Ojha RP
Abstract
Among various strategies, the de novo design and in silico approaches are being used to develop the short peptides, models of modified peptides and mimetics as clinically useful drugs with improved stability and...
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04-29-2014 12:04 PM
[NMR paper] NMR analysis of a novel enzymatically-active unlinked Dengue NS2B-NS3 protease complex.
NMR analysis of a novel enzymatically-active unlinked Dengue NS2B-NS3 protease complex.
Related Articles NMR analysis of a novel enzymatically-active unlinked Dengue NS2B-NS3 protease complex.
J Biol Chem. 2013 Mar 19;
Authors: Kim YM, Gayen S, Kang C, Joy J, Huang Q, Chen AS, Wee JL, Ang MJ, Lim HA, Hung AW, Li R, Noble CG, Lee LT, Yip A, Wang QY, Chia CS, Hill J, Shi PY, Keller TH
Abstract
The dengue virus (DENV) is a mosquito-borne pathogen responsible for an estimated 100 million human infections annually. The viral genome encodes a...
Combined NMR and molecular dynamics conformational filter identifies unambiguously dynamic ensembles of Dengue protease NS2B/NS3pro
Linear Mode
