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Structure paper

TitlePotent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling
Journal, issue, pagesPlos Pathog., Vol. 12, Page e1005737-e1005737, Year 2016
Publish dateFeb 10, 2016 (structure data deposition date)
AuthorsLim, S.P. / Noble, C.G. / Seh, C.C. / Soh, T.S. / El Sahili, A. / Chan, G.K. / Lescar, J. / Arora, R. / Benson, T. / Nilar, S. ...Lim, S.P. / Noble, C.G. / Seh, C.C. / Soh, T.S. / El Sahili, A. / Chan, G.K. / Lescar, J. / Arora, R. / Benson, T. / Nilar, S. / Manjunatha, U. / Wan, K.F. / Dong, H. / Xie, X. / Shi, P.Y. / Yokokawa, F.
External linksPlos Pathog. / PubMed:27500641
MethodsX-ray diffraction
Resolution1.65 - 2.45 Å
Structure data

PDB-5i3p:
DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO COMPOUND 27
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-5i3q:
DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO COMPOUND 29
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-5jjr:
Dengue 3 NS5 protein with compound 29
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-5jjs:
Dengue 3 NS5 protein with compound 27
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5k5m:
Co-Crystal Structure of Dengue Virus Serotype 2 RNA Dependent RNA Polymerase with Compound 27
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-68T:
5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide

ChemComp-HOH:
WATER / Water

ChemComp-68E:
5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide

ChemComp-SAH:
S-ADENOSYL-L-HOMOCYSTEINE / S-Adenosyl-L-homocysteine

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-MG:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER / Diethylene glycol

ChemComp-6L2:
5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM / MES (buffer)

Source
  • dengue virus 3
  • dengue virus 2
KeywordsTRANSFERASE/INHIBITOR / polymerase / dengue / TRANSFERASE-INHIBITOR complex / RdRP / HYDROLASE / RNA Dependent RNA Polymerase

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