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Structure paper

TitleBinding mode characterization of NBD series CD4-mimetic HIV-1 entry inhibitors by X-ray structure and resistance study.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 58, Page 5478-5491, Year 2014
Publish dateFeb 4, 2012 (structure data deposition date)
AuthorsCurreli, F. / Kwon, Y.D. / Zhang, H. / Yang, Y. / Scacalossi, D. / Kwong, P.D. / Debnath, A.K.
External linksAntimicrob. Agents Chemother. / PubMed:25001301
MethodsX-ray diffraction
Resolution2.1847 - 2.4902 Å
Structure data

PDB-4dku:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-09027
Method: X-RAY DIFFRACTION / Resolution: 2.4902 Å

PDB-4dkv:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-10007
Method: X-RAY DIFFRACTION / Resolution: 2.1847 Å

Chemicals

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

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

ChemComp-0KU:
N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide

ChemComp-HOH:
WATER

ChemComp-0KW:
N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE / HIV-1 gp120 / clade A/E / CD4 mimic / NBD-09027 / NBD-10007

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