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Structure paper

TitleStructural Basis for Antiviral Inhibition of the Main Protease, 3C, from Human Enterovirus 93.
Journal, issue, pagesJ. Virol., Vol. 85, Page 10764-10773, Year 2011
Publish dateDec 22, 2010 (structure data deposition date)
AuthorsCostenaro, L. / Kaczmarska, Z. / Arnan, C. / Janowski, R. / Coutard, B. / Sola, M. / Gorbalenya, A.E. / Norder, H. / Canard, B. / Coll, M.
External linksJ. Virol. / PubMed:21835784
MethodsX-ray diffraction
Resolution1.32 - 1.9 Å
Structure data

PDB-3q3x:
Crystal structure of the main protease (3C) from human enterovirus B EV93
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3q3y:
Complex structure of HEVB EV93 main protease 3C with Compound 1 (AG7404)
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-3ruo:
Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088)
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-XNV:
ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PI:
HYDROGENPHOSPHATE ION

ChemComp-NH4:
AMMONIUM ION

ChemComp-AG7:
4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER / antivirus, protease inhibitor*YM

ChemComp-CL:
Unknown entry

Source
  • human enterovirus b
KeywordsHYDROLASE / cysteine trypsin-like protease / 3C cysteine protease (picornain 3C) / HYDROLASE/HYDROLASE INHIBITOR / antiviral Compound 1 (AG7404) / HYDROLASE-HYDROLASE INHIBITOR complex / RUPINTRIVIR (AG7088) / COVALENTLY BOUND INHIBITOR

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