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TitleDiscovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 3935-3952, Year 2016
Publish dateJan 17, 2016 (structure data deposition date)
AuthorsYokokawa, F. / Nilar, S. / Noble, C.G. / Lim, S.P. / Rao, R. / Tania, S. / Wang, G. / Lee, G. / Hunziker, J. / Karuna, R. ...Yokokawa, F. / Nilar, S. / Noble, C.G. / Lim, S.P. / Rao, R. / Tania, S. / Wang, G. / Lee, G. / Hunziker, J. / Karuna, R. / Manjunatha, U. / Shi, P.Y. / Smith, P.W.
External linksJ. Med. Chem. / PubMed:26984786
MethodsX-ray diffraction
Resolution1.99 - 2.4 Å
Structure data

PDB-5hmw:
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 5
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-5hmx:
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 10
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5hmy:
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 15
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5hmz:
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 23
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-5hn0:
Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-LNW:
2,2'-biphenyl-3,5-diyldiacetic acid

ChemComp-HOH:
WATER

ChemComp-LNX:
2,2'-(5-(thiophen-2-yl)-1,3-phenylene)diacetic acid

ChemComp-LNY:
2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid

ChemComp-LNZ:
5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide

ChemComp-LNN:
(6-hydroxybiphenyl-3-yl)acetic acid

Source
  • dengue virus 3
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Inhibitor Complex Polymerase / TRANSFERASE-TRANSFERASE INHIBITOR complex

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