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TitleDesign, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 1965-1972, Year 2020
Publish dateDec 20, 2019 (structure data deposition date)
AuthorsGhosh, A.K. / Grillo, A. / Raghavaiah, J. / Kovela, S. / Johnson, M.E. / Kneller, D.W. / Wang, Y.F. / Hattori, S.I. / Higashi-Kuwata, N. / Weber, I.T. / Mitsuya, H.
External linksAcs Med. Chem. Lett. / PubMed:33062180
MethodsX-ray diffraction
Resolution1.18 Å
Structure data

PDB-6vce:
HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-G6R:
N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE/HYDROLASE INHIBITOR / ASPARTIC ACID PROTEASE / HIV-1 PROTEASE / cyclic ethers / urethane / carboxamide / inhibitors / multidrug-resistant / synthesis / X-ray crystal structure / backbone binding / VIRAL PROTEIN / HYDROLASE-HYDROLASE INHIBITOR complex

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