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TitleStructure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones.
Journal, issue, pagesJ. Med. Chem., Vol. 53, Page 7699-7708, Year 2010
Publish dateMay 7, 2010 (structure data deposition date)
AuthorsAli, A. / Reddy, G.S. / Nalam, M.N. / Anjum, S.G. / Cao, H. / Schiffer, C.A. / Rana, T.M.
External linksJ. Med. Chem. / PubMed:20958050
MethodsX-ray diffraction
Resolution1.85 - 1.95 Å
Structure data

PDB-3mxd:
Crystal structure of HIV-1 protease inhibitor KC53 in complex with wild-type protease
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3mxe:
Crystal structure of HIV-1 protease inhibitor, KC32 complexed with wild-type protease
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-K53:
(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2

ChemComp-PO4:
PHOSPHATE ION

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-K54:
(5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide

Source
  • hiv-1 m:b_arv2/sf2 (virus)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / drug design / HIV-1 protease / protease inhibitors / HYDROLASE-HYDROLASE INHIBITOR complex / HIV protease / HYDROLASE

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