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Structure paper

TitleMolecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 1932-1943, Year 2014
Publish dateMar 24, 2013 (structure data deposition date)
AuthorsHucke, O. / Coulombe, R. / Bonneau, P. / Bertrand-Laperle, M. / Brochu, C. / Gillard, J. / Joly, M.A. / Landry, S. / Lepage, O. / Llinas-Brunet, M. ...Hucke, O. / Coulombe, R. / Bonneau, P. / Bertrand-Laperle, M. / Brochu, C. / Gillard, J. / Joly, M.A. / Landry, S. / Lepage, O. / Llinas-Brunet, M. / Pesant, M. / Poirier, M. / McKercher, G. / Marquis, M. / Kukolj, G. / Beaulieu, P.L. / Stammers, T.A.
External linksJ. Med. Chem. / PubMed:23773186
MethodsX-ray diffraction
Resolution2.6 - 3 Å
Structure data

PDB-4jtw:
Crystal structure of HCV NS5B polymerase in complex with coupound 1
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-4jty:
Crystal structure of HCV NS5B polymerase with COMPOUND 2
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4jtz:
Crystal structure of hcv ns5b polymerase in complex with compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-4ju1:
Crystal structure of hcv ns5b polymerase in complex with compound 6
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-4ju2:
Crystal structure of hcv ns5b polymerase in complex with compound 12
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-1NU:
1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-1NV:
3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide

ChemComp-1NW:
3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide

ChemComp-1NZ:
6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one

ChemComp-1O0:
6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one

Source
  • hepatitis c virus
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / RNA-DIRECTED RNA POLYMERASE / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX

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