(Q35004628)

5 August 2017

title

Binding modes of diketo-acid inhibitors of HIV-1 integrase: a comparative molecular dynamics simulation study (English)

1 reference

5 August 2017

Meilan Huang

1

1 reference

5 August 2017

Guy H Grant

series ordinal

2

1 reference

5 August 2017

W Graham Richards

series ordinal

3

1 reference

5 August 2017

publication date

9 April 2011

1 reference

Journal of Molecular Graphics & Modelling

5 August 2017

published in

1 reference

5 August 2017

volume

29

1 reference

5 August 2017

issue

7

1 reference

5 August 2017

page(s)

956-964

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

5 August 2017

cites work

1 reference

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Solution conformation and dynamics of the HIV-1 integrase core domain

8 July 2018

1 reference

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Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site

8 July 2018

1 reference

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Retroviral intasome assembly and inhibition of DNA strand transfer

8 July 2018

1 reference

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A fast and accurate computational approach to protein ionization

8 July 2018

1 reference

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Comparison of raltegravir and elvitegravir on HIV-1 integrase catalytic reactions and on a series of drug-resistant integrase mutants

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Hybrid quantum mechanical/molecular mechanical molecular dynamics simulations of HIV-1 integrase/inhibitor complexes.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Comparison of multiple molecular dynamics trajectories calculated for the drug-resistant HIV-1 integrase T66I/M154I catalytic domain.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Large-scale conformational dynamics of the HIV-1 integrase core domain and its catalytic loop mutants

8 July 2018

1 reference

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Integrase inhibitors to treat HIV/AIDS.

8 July 2018

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A naphthyridine carboxamide provides evidence for discordant resistance between mechanistically identical inhibitors of HIV-1 integrase

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Discovery of a novel binding trench in HIV integrase.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Novel Inhibitors of HIV Integrase: The Discovery of Potential Anti-HIV Therapeutic Agents

8 July 2018

1 reference

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Small-molecule HIV-1 integrase inhibitors: the 2001-2002 update

8 July 2018

1 reference

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HIV-1 integrase inhibition: binding sites, structure activity relationships and future perspectives.

8 July 2018

1 reference

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Structure-activity relationships of HIV-1 integrase inhibitors--enzyme-ligand interactions.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

S-1360 Shionogi-GlaxoSmithKline.

8 July 2018

1 reference

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Molecular dynamics studies of the wild-type and double mutant HIV-1 integrase complexed with the 5CITEP inhibitor: mechanism for inhibition and drug resistance

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Diketo acid inhibitor mechanism and HIV-1 integrase: implications for metal binding in the active site of phosphotransferase enzymes

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Comparative architecture of transposase and integrase complexes

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

4-Aryl-2,4-dioxobutanoic acid inhibitors of HIV-1 integrase and viral replication in cells

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Crystal structure of the HIV-1 integrase catalytic core and C-terminal domains: A model for viral DNA binding

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Inhibitors of strand transfer that prevent integration and inhibit HIV-1 replication in cells

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Structure of the HIV-1 integrase catalytic domain complexed with an inhibitor: a platform for antiviral drug design

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

The mobility of an HIV-1 integrase active site loop is correlated with catalytic activity

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Sequence specificity of viral end DNA binding by HIV-1 integrase reveals critical regions for protein-DNA interaction

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Crystal structures of the catalytic domain of HIV-1 integrase free and complexed with its metal cofactor: high level of similarity of the active site with other viral integrases

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Three new structures of the core domain of HIV-1 integrase: an active site that binds magnesium

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Critical contacts between HIV-1 integrase and viral DNA identified by structure-based analysis and photo-crosslinking

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Identification of discrete functional domains of HIV-1 integrase and their organization within an active multimeric complex

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Complementation between HIV integrase proteins mutated in different domains

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

High-resolution structure of the catalytic domain of avian sarcoma virus integrase

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

The HIV-1 integrase genotype strongly predicts raltegravir susceptibility but not viral fitness of primary virus isolates

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Diketoacid HIV-1 integrase inhibitors: An ab initio study.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Comparative molecular dynamics simulations of HIV-1 integrase and the T66I/M154I mutant: binding modes and drug resistance to a diketo acid inhibitor.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Multiple mutations in human immunodeficiency virus-1 integrase confer resistance to the clinical trial drug S-1360.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Metal-dependent inhibition of HIV-1 integrase by beta-diketo acids and resistance of the soluble double-mutant (F185K/C280S).

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Fully flexible low-mode docking: application to induced fit in HIV integrase.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Ordered water and ligand mobility in the HIV-1 integrase-5CITEP complex: a molecular dynamics study.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Investigations on human immunodeficiency virus type 1 integrase/DNA binding interactions via molecular dynamics and electrostatics calculations.

26 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3101338

Raltegravir: an integrase inhibitor for HIV-1

26 October 2018

1 reference

12 December 2020

Solvent effects on protein motion and protein effects on solvent motion. Dynamics of the active site region of lysozyme

1 reference

12 December 2020

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

1 reference

12 December 2020

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

1 reference

12 December 2020

HIV-1 DNA integration: Mechanism of viral DNA cleavage and DNA strand transfer

1 reference

12 December 2020

10.1016/J.JMGM.2011.04.002

Identifiers

DOI

1 reference

release_47vbnw7ryvdhbnnezl4y5genda

5 August 2017

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/47vbnw7ryvdhbnnezl4y5genda

24 November 2022

mapped directly with Wikidata item

PMC publication ID

3101338

1 reference

5 August 2017

1 reference