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TitlePotent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies.
Journal, issue, pagesChemmedchem, Vol. 14, Page 1863-1872, Year 2019
Publish dateSep 3, 2019 (structure data deposition date)
AuthorsGhosh, A.K. / Xia, Z. / Kovela, S. / Robinson, W.L. / Johnson, M.E. / Kneller, D.W. / Wang, Y.F. / Aoki, M. / Takamatsu, Y. / Weber, I.T. / Mitsuya, H.
External linksChemmedchem / PubMed:31549492
MethodsX-ray diffraction
Resolution1.13 - 1.33 Å
Structure data

PDB-6u7o:
HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand
Method: X-RAY DIFFRACTION / Resolution: 1.33 Å

PDB-6u7p:
HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-FMT:
FORMIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-Q1D:
{4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid

ChemComp-HOH:
WATER

ChemComp-B4R:
{4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid

Source
  • human immunodeficiency virus 1
KeywordsVIRAL PROTEIN / ASPARTIC ACID PROTEASE / HIV-1 PROTEASE INHIBITOR OF GRL-00819A / BORONIC ACID / HIV-1 PROTEASE INHIBITOR OF GRL-03119A

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