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Structure paper

TitleDesign of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.
Journal, issue, pagesBioorg. Med. Chem., Vol. 25, Page 5114-5127, Year 2017
Publish dateFeb 1, 2017 (structure data deposition date)
AuthorsGhosh, A.K. / Brindisi, M. / Nyalapatla, P.R. / Takayama, J. / Ella-Menye, J.R. / Yashchuk, S. / Agniswamy, J. / Wang, Y.F. / Aoki, M. / Amano, M. ...Ghosh, A.K. / Brindisi, M. / Nyalapatla, P.R. / Takayama, J. / Ella-Menye, J.R. / Yashchuk, S. / Agniswamy, J. / Wang, Y.F. / Aoki, M. / Amano, M. / Weber, I.T. / Mitsuya, H.
External linksBioorg. Med. Chem. / PubMed:28434781
MethodsX-ray diffraction
Resolution1.27 - 1.33 Å
Structure data

PDB-5uov:
HIV-1 wild Type protease with GRL-1118A , an isophthalamide-derived P2-P3 ligand with the sulfonamide isostere as the P2' group
Method: X-RAY DIFFRACTION / Resolution: 1.33 Å

PDB-5upz:
HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

Chemicals

ChemComp-8FP:
N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-8HD:
N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide

Source
  • human immunodeficiency virus 1
Keywordshydrolase/hydrolase inhibitor / an isophthalamide-derived P2-P3 ligand / HIV-1 protease inhibitor GRL-1118A / darunavir / multidrug-resistant / hydrolase inhibitor complex / hydrolase-hydrolase inhibitor complex / HIV-1 protease inhibitor GRL-0518A

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