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TitleDesign of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants.
Journal, issue, pagesChemMedChem, Vol. 13, Page 803-815, Year 2018
Publish dateDec 22, 2017 (structure data deposition date)
AuthorsGhosh, A.K. / Rao, K.V. / Nyalapatla, P.R. / Kovela, S. / Brindisi, M. / Osswald, H.L. / Sekhara Reddy, B. / Agniswamy, J. / Wang, Y.F. / Aoki, M. ...Ghosh, A.K. / Rao, K.V. / Nyalapatla, P.R. / Kovela, S. / Brindisi, M. / Osswald, H.L. / Sekhara Reddy, B. / Agniswamy, J. / Wang, Y.F. / Aoki, M. / Hattori, S.I. / Weber, I.T. / Mitsuya, H.
External linksChemMedChem / PubMed:29437300
MethodsX-ray diffraction
Resolution1.67 Å
Structure data

PDB-6bz2:
Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

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

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE/HYDROLASE inhibitor / aspartic acid protease / HIV-1 protease inhibitor of GRL-14213A / brain penetration / Drug resistance / dimerization inhibitor / Structure-based design / synthesis / HYDROLASE-HYDROLASE inhibitor complex

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