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Structure paper

TitleFragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 2990-2995, Year 2008
Publish dateMar 12, 2008 (structure data deposition date)
AuthorsAntonysamy, S.S. / Aubol, B. / Blaney, J. / Browner, M.F. / Giannetti, A.M. / Harris, S.F. / Hebert, N. / Hendle, J. / Hopkins, S. / Jefferson, E. ...Antonysamy, S.S. / Aubol, B. / Blaney, J. / Browner, M.F. / Giannetti, A.M. / Harris, S.F. / Hebert, N. / Hendle, J. / Hopkins, S. / Jefferson, E. / Kissinger, C. / Leveque, V. / Marciano, D. / McGee, E. / Najera, I. / Nolan, B. / Tomimoto, M. / Torres, E. / Wright, T.
External linksBioorg. Med. Chem. Lett. / PubMed:18400495
MethodsX-ray diffraction
Resolution1.75 - 2.07 Å
Structure data

PDB-3ciz:
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-3cj0:
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3cj2:
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3cj3:
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-3cj4:
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-3cj5:
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SX1:
2-amino-5-bromobenzoic acid

ChemComp-HOH:
WATER / Water

ChemComp-SX2:
4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid

ChemComp-NI:
NICKEL (II) ION / Nickel

ChemComp-SX3:
4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

ChemComp-SX4:
4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline

ChemComp-SX5:
4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid

ChemComp-SX6:
N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide

Source
  • hepatitis c virus subtype 1b
KeywordsTRANSFERASE / DRUG DISCOVERY / HCV NS5B / FRAGMENT BASED / Apoptosis / ATP-binding / Capsid protein / Endoplasmic reticulum / Envelope protein / Fusion protein / Glycoprotein / Helicase / Host-virus interaction / Hydrolase / Interferon antiviral system evasion / Lipid droplet / Lipoprotein / Membrane / Metal-binding / Mitochondrion / Multifunctional enzyme / Nucleotide-binding / Nucleotidyltransferase / Nucleus / Oncogene / Palmitate / Phosphoprotein / Protease / Ribonucleoprotein / RNA replication / RNA-binding / RNA-directed RNA polymerase / Secreted / Serine protease / SH3-binding / Thiol protease / Transcription / Transcription regulation / Transmembrane / Viral nucleoprotein / Virion / Acetylation / Cytoplasm / Ubl conjugation / Zinc

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