Structure-Based Identification and Neutralization Mechanism of Tyrosine Sulfate Mimetics That Inhibit HIV-1 Entry

Autor: Jeremy R. Greenwood, George J. Leslie, Mark K. Louder, Carole A. Bewley, Leah L. Frye, Timothy S. Luongo, Cajetan Dogo-Isonagie, Priyamvada Acharya, Loïc Martin, Son N. Lam, K. Shawn Watts, Asim K. Debnath, Peter D. Kwong, John R. Mascola, Judith M. LaLonde, James A. Hoxie

Publikováno v: ACS Chemical Biology
ACS Chemical Biology, 2011, 6 (10), pp.1069-1077. ⟨10.1021/cb200068b⟩
ACS Chemical Biology, American Chemical Society, 2011, 6 (10), pp.1069-1077. ⟨10.1021/cb200068b⟩

Tyrosine sulfate-mediated interactions play an important role in HIV-1 entry. After engaging the CD4 receptor at the cell surface, the HIV-1 gp120 glycoprotein binds to the CCR5 co-receptor via an interaction that requires two tyrosine sulfates, at p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cc29b1c9fa6a5642d1e30ec0f27bd325
https://doi.org/10.1021/cb200068b

ConfGen: a conformational search method for efficient generation of bioactive conformers

Autor: Robert B. Murphy, K. Shawn Watts, Richard A. Friesner, Woody Sherman, Pranav Dalal, John C. Shelley

Publikováno v: Journal of chemical information and modeling. 50(4)

We describe the methodology, parametrization, and application of a conformational search method, called ConfGen, designed to efficiently generate bioactive conformers. We define efficiency as the ability to generate a bioactive conformation within a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f78bcf1a6de86ac6a6f5908cab91378
https://pubmed.ncbi.nlm.nih.gov/20373803