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TitleSynthesis, Antiviral Potency, in Vitro ADMET, and X-ray Structure of Potent CD4 Mimics as Entry Inhibitors That Target the Phe43 Cavity of HIV-1 gp120.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 3124-3153, Year 2017
Publish dateDec 7, 2016 (structure data deposition date)
AuthorsCurreli, F. / Kwon, Y.D. / Belov, D.S. / Ramesh, R.R. / Kurkin, A.V. / Altieri, A. / Kwong, P.D. / Debnath, A.K.
External linksJ. Med. Chem. / PubMed:28266845
MethodsX-ray diffraction
Resolution2.095 Å
Structure data

PDB-5u6e:
Crystal structure of clade A/E HIV-1 gp120 core in complex with NBD-14010
Method: X-RAY DIFFRACTION / Resolution: 2.095 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-82M:
N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

Source
  • human immunodeficiency virus 1
KeywordsVIRAL PROTEIN / HIV-1 / NBD-14010 / virus entry antagonist / small molecule

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