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Structure paper

TitleDiscovery and structure-based optimization of adenain inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 5, Page 937-941, Year 2014
Publish dateMay 8, 2014 (structure data deposition date)
AuthorsMac Sweeney, A. / Grosche, P. / Ellis, D. / Combrink, K. / Erbel, P. / Hughes, N. / Sirockin, F. / Melkko, S. / Bernardi, A. / Ramage, P. ...Mac Sweeney, A. / Grosche, P. / Ellis, D. / Combrink, K. / Erbel, P. / Hughes, N. / Sirockin, F. / Melkko, S. / Bernardi, A. / Ramage, P. / Jarousse, N. / Altmann, E.
External linksAcs Med. Chem. Lett. / PubMed:25147618
MethodsX-ray diffraction
Resolution1.59 - 2.1 Å
Structure data

PDB-4pid:
Crystal structure of human adenovirus 2 protease with a weak pyrimidine nitrile inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-4pie:
Crystal structure of human adenovirus 2 protease a substrate based nitrile inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-4piq:
Crystal structure of human adenovirus 8 protease with a nitrile inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-4pis:
Crystal structure of human adenovirus 8 protease in complex with a nitrile inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-2UQ:
N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide

ChemComp-HOH:
WATER

ChemComp-3FO:
N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide

ChemComp-SO4:
SULFATE ION

ChemComp-ZN:
Unknown entry

ChemComp-3FS:
N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide

ChemComp-3FU:
N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide

Source
  • human adenovirus 2
  • human adenovirus 8
KeywordsHydrolase/Hydrolase Inhibitor / Adenain / cysteine protease / adenovirus / pVIc cofactor / virus maturation / Hydrolase-Hydrolase Inhibitor complex / cofactor / pVIc / inhibitor / nitrile inhibitor

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