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TitleEvaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
Journal, issue, pagesJ. Virol., Vol. 84, Page 5368-5378, Year 2010
Publish dateMar 5, 2009 (structure data deposition date)
AuthorsNalam, M.N. / Ali, A. / Altman, M.D. / Reddy, G.S. / Chellappan, S. / Kairys, V. / Ozen, A. / Cao, H. / Gilson, M.K. / Tidor, B. ...Nalam, M.N. / Ali, A. / Altman, M.D. / Reddy, G.S. / Chellappan, S. / Kairys, V. / Ozen, A. / Cao, H. / Gilson, M.K. / Tidor, B. / Rana, T.M. / Schiffer, C.A.
External linksJ. Virol. / PubMed:20237088
MethodsX-ray diffraction
Resolution1.8 - 1.85 Å
Structure data

PDB-3gi4:
Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-3gi5:
Crystal structure of protease inhibitor, KB62 in complex with wild type HIV-1 protease
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3gi6:
Crystal structure of protease inhibitor, AD78 in complex with wild type HIV-1 protease
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

Chemicals

ChemComp-K60:
5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr

ChemComp-PO4:
PHOSPHATE ION

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-K62:
(5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr

ChemComp-D78:
(5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-[3-(trif

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Drug design / protease inhibitors / HIV-1 protease / Aspartyl protease / Hydrolase / Protease / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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