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Structure paper

TitleStructure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 2928-2937, Year 2019
Publish dateSep 27, 2018 (structure data deposition date)
AuthorsShaikh, F. / Zhao, Y. / Alvarez, L. / Iliopoulou, M. / Lohans, C. / Schofield, C.J. / Padilla-Parra, S. / Siu, S.W.I. / Fry, E.E. / Ren, J. / Stuart, D.I.
External linksJ. Med. Chem. / PubMed:30785281
MethodsX-ray diffraction
Resolution2.05 - 2.3 Å
Structure data

PDB-6hro:
Crystal structure of Ebolavirus glycoprotein in complex with inhibitor 118a
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6hs4:
Crystal structure of Ebolavirus glycoprotein in complex with inhibitor 118
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-GOL:
GLYCEROL

ChemComp-GKZ:
1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-GON:
1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide

Source
  • zaire ebolavirus (strain mayinga-76)
  • zaire ebolavirus
  • ebola virus - mayinga
  • zaire, 1976
KeywordsVIRAL PROTEIN / Ebola Glycoprotein / Structure-based In Silico Screening / 118a / Natural compound / compound 118 / compound 118a

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