doi: 10.1021/jm0341913.
Discovery of a novel binding trench in HIV integrase
Affiliations
- PMID: 15055986
- DOI: 10.1021/jm0341913
Item in Clipboard
Discovery of a novel binding trench in HIV integrase
J Med Chem.
.
Abstract
Docking of the 5CITEP inhibitor to snapshots of a 2 ns HIV-1 integrase MD trajectory indicated a previously uncharacterized trench adjacent to the active site that intermittently opens. Further docking studies of novel ligands with the potential to bind to both regions showed greater selective affinity when able to bind to the trench. Our ranking of ligands is open to experimental testing, and our approach suggests a new target for HIV-1 therapeutics.
Similar articles
-
Rational design of novel diketoacid-containing ferrocene inhibitors of HIV-1 integrase.Bioorg Chem. 2005 Aug;33(4):274-84. doi: 10.1016/j.bioorg.2005.03.001. Epub 2005 Apr 19. Bioorg Chem. 2005. PMID: 16023487
-
Prediction of HIV-1 integrase/viral DNA interactions in the catalytic domain by fast molecular docking.J Med Chem. 2004 Feb 12;47(4):821-8. doi: 10.1021/jm0301890. J Med Chem. 2004. PMID: 14761184
-
Rational design and synthesis of novel dimeric diketoacid-containing inhibitors of HIV-1 integrase: implication for binding to two metal ions on the active site of integrase.J Med Chem. 2004 May 6;47(10):2561-73. doi: 10.1021/jm030559k. J Med Chem. 2004. PMID: 15115398
-
New approaches for inhibiting HIV integrase: a journey beyond the active site.Curr Opin Investig Drugs. 2009 Feb;10(2):129-36. Curr Opin Investig Drugs. 2009. PMID: 19197790 Review.
-
Correlation of biological activity with active site binding modes of geminal disulfone HIV-1 integrase inhibitors.ChemMedChem. 2006 Sep;1(9):959-64. doi: 10.1002/cmdc.200600040. ChemMedChem. 2006. PMID: 16952140 Review. No abstract available.
Cited by
-
The Picornavirus Precursor 3CD Has Different Conformational Dynamics Compared to 3Cpro and 3Dpol in Functionally Relevant Regions.Viruses. 2021 Mar 9;13(3):442. doi: 10.3390/v13030442. Viruses. 2021. PMID: 33803479 Free PMC article.
-
Large-scale conformational dynamics of the HIV-1 integrase core domain and its catalytic loop mutants.Biophys J. 2005 May;88(5):3133-46. doi: 10.1529/biophysj.104.058446. Epub 2005 Feb 24. Biophys J. 2005. PMID: 15731379 Free PMC article.
-
Computer-aided identification of Trypanosoma brucei uridine diphosphate galactose 4'-epimerase inhibitors: toward the development of novel therapies for African sleeping sickness.J Med Chem. 2010 Jul 8;53(13):5025-32. doi: 10.1021/jm100456a. J Med Chem. 2010. PMID: 20527952 Free PMC article.
-
Predicting locations of cryptic pockets from single protein structures using the PocketMiner graph neural network.Nat Commun. 2023 Mar 1;14(1):1177. doi: 10.1038/s41467-023-36699-3. Nat Commun. 2023. PMID: 36859488 Free PMC article.
-
Advanced Methods for Accessing Protein Shape-Shifting Present New Therapeutic Opportunities.Trends Biochem Sci. 2019 Apr;44(4):351-364. doi: 10.1016/j.tibs.2018.11.007. Epub 2018 Dec 14. Trends Biochem Sci. 2019. PMID: 30555007 Free PMC article. Review.
Publication types
MeSH terms
Substances
Grants and funding
LinkOut - more resources
Full Text Sources
Other Literature Sources
Miscellaneous
