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Structure paper

TitleA New Class of Multimerization Selective Inhibitors of HIV-1 Integrase.
Journal, issue, pagesPlos Pathog., Vol. 10, Page e1004171-e1004171, Year 2014
Publish dateDec 13, 2013 (structure data deposition date)
AuthorsSharma, A. / Slaughter, A. / Jena, N. / Feng, L. / Kessl, J.J. / Fadel, H.J. / Malani, N. / Male, F. / Wu, L. / Poeschla, E. ...Sharma, A. / Slaughter, A. / Jena, N. / Feng, L. / Kessl, J.J. / Fadel, H.J. / Malani, N. / Male, F. / Wu, L. / Poeschla, E. / Bushman, F.D. / Fuchs, J.R. / Kvaratskhelia, M.
External linksPlos Pathog. / PubMed:24874515
MethodsX-ray diffraction
Resolution2.05 - 2.37 Å
Structure data

PDB-4o0j:
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-4o55:
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.24 Å

PDB-4o5b:
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

Chemicals

ChemComp-LF8:
(2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-LF9:
(2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid

Source
  • human immunodeficiency virus type 1
KeywordsVIRAL PROTEIN/INHIBITOR / HIV Integrase / CCD / DDE motif / allosteric inhibitor / VIRAL PROTEIN-INHIBITOR complex / VIRAL PROTEIN

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