Related ArticlesPressure-induced structural transition of mature HIV-1 Protease from a combined NMR/MD simulation approach.
Proteins. 2015 Sep 18;
Authors: Roche J, Louis JM, Bax A, Best RB
Abstract
We investigate the pressure-induced structural changes in the mature human immunodeficiency virus type 1 protease dimer (HIV-1 PR), using residual dipolar coupling (RDC) measurements in a weakly oriented solution. (1) DNH RDCs were measured under high-pressure conditions for an inhibitor-free PR and an inhibitor-bound complex, as well as for an inhibitor-free multidrug resistant protease bearing 20 mutations (PR20). While PR20 and the inhibitor-bound PR were little affected by pressure, inhibitor-free PR showed significant differences in the RDCs measured at 600 bar compared to 1 bar. The structural basis of such changes was investigated by MD simulations using the experimental RDC restraints, revealing substantial conformational perturbations, specifically a partial opening of the flaps and the penetration of water molecules into the hydrophobic core of the subunits at high-pressure. This study highlights the exquisite sensitivity of RDCs to pressure-induced conformational changes and illustrates how RDCs combined with MD simulations can be used to determine the structural properties of metastable intermediate states on the folding energy landscape. This article is protected by copyright. All rights reserved.
PMID: 26385843 [PubMed - as supplied by publisher]
[NMR paper] Is pressure-induced signal loss in NMR spectra for the Leu99Ala cavity mutant of T4 lysozyme due to unfolding?
Is pressure-induced signal loss in NMR spectra for the Leu99Ala cavity mutant of T4 lysozyme due to unfolding?
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--highwire.stanford.edu-icons-externalservices-pubmed-custom-pnas_full.gif Related Articles Is pressure-induced signal loss in NMR spectra for the Leu99Ala cavity mutant of T4 lysozyme due to unfolding?
Proc Natl Acad Sci U S A. 2015 Mar 3;112(9):E923
Authors: Kitahara R, Mulder FA
PMID: 25630507
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[NMR paper] Crude to leads: a triple-pronged direct NMR approach in coordination with docking simulation.
Crude to leads: a triple-pronged direct NMR approach in coordination with docking simulation.
Crude to leads: a triple-pronged direct NMR approach in coordination with docking simulation.
Analyst. 2013 Jul 12;
Authors: Tanoli SA, Tanoli NU, Bondancia TM, Usmani S, Kerssebaum R, Ferreira AG, Fernandes JB, Ul-Haq Z
Abstract
The screening of compounds that bind to the target of interest (specific proteins) plays a vital role in drug discovery. Usually, the identification of biologically active compounds is done from a library of...
Spin-Transfer Pathwaysin Paramagnetic Lithium Transition-MetalPhosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopyand DFT Calculations
Spin-Transfer Pathwaysin Paramagnetic Lithium Transition-MetalPhosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopyand DFT Calculations
Raphae?le J. Cle?ment, Andrew J. Pell, Derek S. Middlemiss, Fiona C. Strobridge, Joel K. Miller, M. Stanley Whittingham, Lyndon Emsley, Clare P. Grey and Guido Pintacuda
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja306876u/aop/images/medium/ja-2012-06876u_0007.gif
Journal of the American Chemical Society
DOI: 10.1021/ja306876u...
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Combined X-ray, NMR and kinetic analyses reveal uncommon binding characteristics of the HCV NS3-NS4A protease inhibitor BI 201335.
Combined X-ray, NMR and kinetic analyses reveal uncommon binding characteristics of the HCV NS3-NS4A protease inhibitor BI 201335.
Combined X-ray, NMR and kinetic analyses reveal uncommon binding characteristics of the HCV NS3-NS4A protease inhibitor BI 201335.
J Biol Chem. 2011 Jan 26;
Authors: Lemke CT, Goudreau N, Zhao S, Hucke O, Thibeault D, Llinás-Brunet M, White PW
Hepatitis C virus (HCV) infection, a major cause of liver disease world-wide, is curable but currently approved therapies have suboptimal efficacy. Supplementing these therapies...
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NMR study of hydrogen exchange during the B-Z transition of a DNA duplex induced by t
NMR study of hydrogen exchange during the B-Z transition of a DNA duplex induced by the Z? domains of yatapoxvirus E3L.
Related Articles NMR study of hydrogen exchange during the B-Z transition of a DNA duplex induced by the Z? domains of yatapoxvirus E3L.
FEBS Lett. 2010 Oct 8;
Authors: Lee EH, Seo YJ, Ahn HC, Kang YM, Kim HE, Lee YM, Choi BS, Lee JH
The Yaba-like disease viruses (YLDV) are members of the Yatapoxvirus family and have double-stranded DNA genomes. The E3L protein, which is essential for pathogenesis in the vaccinia virus,...
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[NMR paper] Protein engineering of venom toxins by synthetic approach and NMR dynamic simulation:
Protein engineering of venom toxins by synthetic approach and NMR dynamic simulation: status of basic amino acid residues in waglerin I.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Protein engineering of venom toxins by synthetic approach and NMR dynamic simulation: status of basic amino acid residues in waglerin I.
Biochem Biophys Res Commun. 1996 Oct 3;227(1):59-63
Authors: Hsiao YM, Chuang CC, Chuang LC, Yu HM, Wang KT, Chiou SH, Wu SH
The tertiary structure of...
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[NMR paper] High-resolution NMR study of the pressure-induced unfolding of lysozyme.
High-resolution NMR study of the pressure-induced unfolding of lysozyme.
Related Articles High-resolution NMR study of the pressure-induced unfolding of lysozyme.
Biochemistry. 1992 Sep 1;31(34):7773-8
Authors: Samarasinghe SD, Campbell DM, Jonas A, Jonas J
The pressure-induced reversible unfolding of lysozyme was investigated by high-resolution proton magnetic resonance spectroscopy by following the proton spectra of the following residues: His-15 epsilon 1, Trp-28 epsilon 3, Leu-17 delta 2, Cys-64 alpha, and Trp-108 epsilon 3. The...
Pressure-induced structural transition of mature HIV-1 Protease from a combined NMR/MD simulation approach.
Linear Mode
