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Structure paper

TitleNovel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 63, Year 2019
Publish dateApr 10, 2018 (structure data deposition date)
AuthorsAmano, M. / Salcedo-Gomez, P.M. / Yedidi, R.S. / Zhao, R. / Hayashi, H. / Hasegawa, K. / Nakamura, T. / Martyr, C.D. / Ghosh, A.K. / Mitsuya, H.
External linksAntimicrob. Agents Chemother. / PubMed:31061155
MethodsX-ray diffraction
Resolution1.85 - 1.95 Å
Structure data

PDB-6d0d:
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-087-13
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-6d0e:
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-084-13
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-FQ4:
(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate

ChemComp-HOH:
WATER

ChemComp-FQ1:
(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE/INHIBITOR / HIV-1 protease / protease inhibitor / darunavir / fluorophenyl / nonpeptidic / TMC-126 / HYDROLASE / HYDROLASE-INHIBITOR complex / difluorophenyl

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