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TitleStructure-based design and optimization of potent inhibitors of the adenoviral protease.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 25, Page 438-443, Year 2015
Publish dateNov 13, 2014 (structure data deposition date)
AuthorsGrosche, P. / Sirockin, F. / Mac Sweeney, A. / Ramage, P. / Erbel, P. / Melkko, S. / Bernardi, A. / Hughes, N. / Ellis, D. / Combrink, K.D. ...Grosche, P. / Sirockin, F. / Mac Sweeney, A. / Ramage, P. / Erbel, P. / Melkko, S. / Bernardi, A. / Hughes, N. / Ellis, D. / Combrink, K.D. / Jarousse, N. / Altmann, E.
External linksBioorg. Med. Chem. Lett. / PubMed:25571794
MethodsX-ray diffraction
Resolution1.03 - 2.4 Å
Structure data

PDB-4wx4:
Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-4wx6:
Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-4wx7:
Crystal structure of adenovirus 8 protease with a nitrile inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-3VF:
N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-GLY:
GLYCINE

ChemComp-HOH:
WATER

ChemComp-3VK:
N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide

ChemComp-3VJ:
3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide

Source
  • human adenovirus d serotype 8
  • synthetic construct (others)
KeywordsHYDROLASE / cysteine protease / inhibitor / cofactor / deubiquitinase / covalent

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