Fragment-Based Screen against HIV Protease (Q27663595)

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Qing Zhang

2

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Holly H Soutter

3

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Robin Rosenfeld

4

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Duncan E McRee

5

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Arthur J Olson

6

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John E Elder

7

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C David Stout

Chemical Biology and Drug Design

8

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publication date

March 2010

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published in

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volume

75

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page(s)

257-68

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issue

3

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cites work

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HIV-1 protease molecular dynamics of a wild-type and of the V82F/I84V mutant: possible contributions to drug resistance and a potential new target site for drugs

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Anisotropic dynamics of the JE-2147-HIV protease complex: drug resistance and thermodynamic binding mode examined in a 1.09 A structure

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The three-dimensional structure of the aspartyl protease from the HIV-1 isolate BRU

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The finer things in X-ray diffraction data collection

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Hit discovery and hit-to-lead approaches

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Fragment-based lead discovery: leads by design

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Ligand efficiency: a useful metric for lead selection

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New antivirals and drug resistance

29 September 2017

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New paradigm for macromolecular crystallography experiments at SSRL: automated crystal screening and remote data collection

29 September 2017

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Solution structure of HIV-1 protease flaps probed by comparison of molecular dynamics simulation ensembles and EPR experiments

29 September 2017

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A poke in the eye: inhibiting HIV-1 protease through its flap-recognition pocket

29 September 2017

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29 September 2017

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Design of HIV protease inhibitors targeting protein backbone: an effective strategy for combating drug resistance

29 September 2017

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Fragment-based drug design: combining philosophy with technology.

29 September 2017

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A decade of fragment-based drug design: strategic advances and lessons learned

29 September 2017

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Targeting structural flexibility in HIV-1 protease inhibitor binding

29 September 2017

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Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits

29 September 2017

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HIV-1 resistant strains acquired at the time of primary infection massively fuel the cellular reservoir and persist for lengthy periods of time

29 September 2017

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Adaptive inhibitors of the HIV-1 protease

29 September 2017

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Fragment-based lead discovery

29 September 2017

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Crystal structures of a multidrug-resistant human immunodeficiency virus type 1 protease reveal an expanded active-site cavity

29 September 2017

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A solution NMR study of the binding kinetics and the internal dynamics of an HIV-1 protease-substrate complex

29 September 2017

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Rapid structural fluctuations of the free HIV protease flaps in solution: relationship to crystal structures and comparison with predictions of dynamics calculations

29 September 2017

1 reference

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Viral evolution in response to the broad-based retroviral protease inhibitor TL-3.

29 September 2017

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Curling of flap tips in HIV-1 protease as a mechanism for substrate entry and tolerance of drug resistance

29 September 2017

1 reference

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"Wide-open" 1.3 A structure of a multidrug-resistant HIV-1 protease as a drug target

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2911974

Molecular basis of resistance to HIV-1 protease inhibition: a plausible hypothesis.

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2911974

Drug pressure selected mutations in HIV-1 protease alter flap conformations

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2911974

Automated prediction of ligand-binding sites in proteins

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2911974

Restrained molecular dynamics simulations of HIV-1 protease: the first step in validating a new target for drug design

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2911974

Structural Insights into the Mechanisms of Drug Resistance in HIV-1 Protease NL4-3

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2911974

Persistence of multidrug-resistant HIV-1 in primary infection leading to superinfection.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2911974

Fragment-Based Drug Discovery

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2911974

Antiretroviral-drug resistance among patients recently infected with HIV.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2911974

A new school for screening

27 November 2018

1 reference

12 December 2020

Dynamics of "flap" structures in three HIV-1 protease/inhibitor complexes probed by total chemical synthesis and pulse-EPR spectroscopy

1 reference

12 December 2020

Cooperative fluctuations of unliganded and substrate-bound HIV-1 protease: a structure-based analysis on a variety of conformations from crystallography and molecular dynamics simulations

1 reference

12 December 2020

Mechanism of drug resistance revealed by the crystal structure of the unliganded HIV-1 protease with F53L mutation

1 reference

12 December 2020

Molecular dynamics simulations of ligand-induced flap closing in HIV-1 protease approach X-ray resolution: establishing the role of bound water in the flap closing mechanism

1 reference

12 December 2020

Evaluation of the substrate envelope hypothesis for inhibitors of HIV-1 protease

1 reference

12 December 2020

Interflap distances in HIV-1 protease determined by pulsed EPR measurements

1 reference

12 December 2020

Suppression of HIV-1 protease inhibitor resistance by phosphonate-mediated solvent anchoring

1 reference

12 December 2020