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Structure paper

TitleDesign, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.
Journal, issue, pagesEur J Med Chem, Vol. 160, Page 171-182, Year 2018
Publish dateJun 22, 2018 (structure data deposition date)
AuthorsGhosh, A.K. / Jadhav, R.D. / Simpson, H. / Kovela, S. / Osswald, H. / Agniswamy, J. / Wang, Y.F. / Hattori, S.I. / Weber, I.T. / Mitsuya, H.
External linksEur J Med Chem / PubMed:30340140
MethodsX-ray diffraction
Resolution1.14 - 1.2 Å
Structure data

PDB-6dv0:
HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-6dv4:
HIV-1 wild type protease with GRL-04315A, a tetrahydronaphthalene carboxamide with (R)-Boc-amine and (S)-hydroxyl functionalities as the P2 ligand
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-GA8:
tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate

ChemComp-HOH:
WATER

ChemComp-GA5:
tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

ChemComp-ACT:
ACETATE ION

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE / ANTIVIRAL PROTEIN / aspartic acid protease / HIV-1 protease inhibitor of GRL-02815A / thiochroman / P2 ligand / drug resistance / design and synthesis / HIV-1 protease inhibitor of GRL-04315A / tetrahydronaphthalene carboxamide

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