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Structure paper

TitleStructure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 4382-4396, Year 2012
Publish dateFeb 3, 2012 (structure data deposition date)
AuthorsLalonde, J.M. / Kwon, Y.D. / Jones, D.M. / Sun, A.W. / Courter, J.R. / Soeta, T. / Kobayashi, T. / Princiotto, A.M. / Wu, X. / Schon, A. ...Lalonde, J.M. / Kwon, Y.D. / Jones, D.M. / Sun, A.W. / Courter, J.R. / Soeta, T. / Kobayashi, T. / Princiotto, A.M. / Wu, X. / Schon, A. / Freire, E. / Kwong, P.D. / Mascola, J.R. / Sodroski, J. / Madani, N. / Smith, A.B.
External linksJ. Med. Chem. / PubMed:22497421
MethodsX-ray diffraction
Resolution1.7978 - 1.981 Å
Structure data

PDB-4dko:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with TS-II-224
Method: X-RAY DIFFRACTION / Resolution: 1.981 Å

PDB-4dkp:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AWS-I-50
Method: X-RAY DIFFRACTION / Resolution: 1.7978 Å

PDB-4dkq:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with DMJ-I-228
Method: X-RAY DIFFRACTION / Resolution: 1.888 Å

PDB-4dkr:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AWS-I-169
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

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

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

ChemComp-0LM:
N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide

ChemComp-HOH:
WATER

ChemComp-0LL:
N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide

ChemComp-0LK:
N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide

ChemComp-0LJ:
N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide

Source
  • human immunodeficiency virus type 1
KeywordsVIRAL PROTEIN/INHIBITOR / HIV-1 gp120 / clade A/E / CD4 mimic / TS-II-224 / VIRAL PROTEIN-INHIBITOR complex / AWS-I-50 / DMJ-I-228 / AWS-I-169

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