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TitleStructure-Based Design of a Small Molecule CD4-Antagonist with Broad Spectrum Anti-HIV-1 Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 6909-6927, Year 2015
Publish dateDec 18, 2014 (structure data deposition date)
AuthorsCurreli, F. / Kwon, Y.D. / Zhang, H. / Scacalossi, D. / Belov, D.S. / Tikhonov, A.A. / Andreev, I.A. / Altieri, A. / Kurkin, A.V. / Kwong, P.D. / Debnath, A.K.
External linksJ. Med. Chem. / PubMed:26301736
MethodsX-ray diffraction
Resolution1.9 Å
Structure data

PDB-4rz8:
Crystal structure of HIV-1 gp120 core in complex with NBD-11021, a small molecule CD4-antagonist
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

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

ChemComp-3ZM:
5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-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 gp120 / NBD-11021 / small molecule CD4-antagonist / Phe 43 cavity

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