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Structure paper

TitlePotent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.
Journal, issue, pagesACS Med Chem Lett, Vol. 9, Page 143-148, Year 2018
Publish dateNov 28, 2017 (structure data deposition date)
AuthorsZheng, B. / D'Andrea, S.V. / Sun, L.Q. / Wang, A.X. / Chen, Y. / Hrnciar, P. / Friborg, J. / Falk, P. / Hernandez, D. / Yu, F. ...Zheng, B. / D'Andrea, S.V. / Sun, L.Q. / Wang, A.X. / Chen, Y. / Hrnciar, P. / Friborg, J. / Falk, P. / Hernandez, D. / Yu, F. / Sheaffer, A.K. / Knipe, J.O. / Mosure, K. / Rajamani, R. / Good, A.C. / Kish, K. / Tredup, J. / Klei, H.E. / Paruchuri, M. / Ng, A. / Gao, Q. / Rampulla, R.A. / Mathur, A. / Meanwell, N.A. / McPhee, F. / Scola, P.M.
External linksACS Med Chem Lett / PubMed:29456803
MethodsX-ray diffraction
Resolution1.69 - 1.97 Å
Structure data

PDB-6bqj:
CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 16)
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-6bqk:
CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 18)
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

Chemicals

ChemComp-Z1B:
N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide

ChemComp-ZN:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-Z1E:
N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide

Source
  • hepatitis c virus
KeywordsHYDROLASE / SERINE PROTEASE / VIRAL PROTEIN

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