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Structure paper

TitleDesign and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres.
Journal, issue, pagesJ. Med. Chem., Vol. 50, Page 4316-4328, Year 2007
Publish dateMay 31, 2007 (structure data deposition date)
AuthorsReddy, G.S. / Ali, A. / Nalam, M.N. / Anjum, S.G. / Cao, H. / Nathans, R.S. / Schiffer, C.A. / Rana, T.M.
External linksJ. Med. Chem. / PubMed:17696512
MethodsX-ray diffraction
Resolution1.85 - 1.95 Å
Structure data

PDB-2q54:
Crystal structure of KB73 bound to HIV-1 protease
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-2q55:
Crystal structure of KK44 bound to HIV-1 protease
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-2q5k:
Crystal structure of lopinavir bound to wild type HIV-1 protease
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-ACT:
ACETATE ION

ChemComp-MU1:
N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE

ChemComp-HOH:
WATER

ChemComp-MU0:
(5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE

ChemComp-AB1:
N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE / antiretroviral, protease inhibitor*YM

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE / Drug design / HIV-1 protease / protease inhibitors / protease inhibitor

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