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Structure paper

TitleIntegrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 2074-2090, Year 2014
Publish dateJan 21, 2014 (structure data deposition date)
AuthorsLaplante, S.R. / Padyana, A.K. / Abeywardane, A. / Bonneau, P. / Cartier, M. / Coulombe, R. / Jakalian, A. / Wildeson-Jones, J. / Li, X. / Liang, S. ...Laplante, S.R. / Padyana, A.K. / Abeywardane, A. / Bonneau, P. / Cartier, M. / Coulombe, R. / Jakalian, A. / Wildeson-Jones, J. / Li, X. / Liang, S. / McKercher, G. / White, P. / Zhang, Q. / Taylor, S.J.
External linksJ. Med. Chem. / PubMed:24467709
MethodsX-ray diffraction
Resolution2.15 - 2.4 Å
Structure data

PDB-4ojq:
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Fragment 1 [(5-bromo-1H-indol-3-yl)acetic acid]
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-4ok3:
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 7 [[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid]
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4ok5:
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 9 [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid]
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-4ok6:
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 13 [[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid]
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-4oks:
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 19 [[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid]
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

Chemicals

ChemComp-2SX:
(5-bromo-1H-indol-3-yl)acetic acid

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-2SY:
[1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid

ChemComp-2T2:
[1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid

ChemComp-2T7:
[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid

ChemComp-2T9:
[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid

Source
  • hepatitis c virus
KeywordsHydrolase/Hydrolase Inhibitor / HEPATITIS / ATPase / NTPase / NS3 Helicase / Hydrolase-Hydrolase Inhibitor complex

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