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Structure paper

Title3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
Journal, issue, pagesJ. Virol., Vol. 87, Page 4339-, Year 2013
Publish dateJul 24, 2011 (structure data deposition date)
AuthorsTan, J. / George, S. / Kusov, Y. / Perbandt, M. / Anemuller, S. / Mesters, J.R. / Norder, H. / Coutard, B. / Lacroix, C. / Leyssen, P. ...Tan, J. / George, S. / Kusov, Y. / Perbandt, M. / Anemuller, S. / Mesters, J.R. / Norder, H. / Coutard, B. / Lacroix, C. / Leyssen, P. / Neyts, J. / Hilgenfeld, R.
External linksJ. Virol. / PubMed:23388726
MethodsX-ray diffraction
Resolution1.8 - 2.65 Å
Structure data

PDB-3zv8:
Crystal structure of 3C protease of Enterovirus 68
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3zv9:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 74
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3zva:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 75
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3zvb:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 81
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-3zvc:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 82
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3zvd:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 83
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-3zve:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 84
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3zvf:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 85
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3zvg:
3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 98
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-G74:
ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE

ChemComp-G75:
ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE

ChemComp-G81:
ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE

ChemComp-G82:
ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE

ChemComp-G83:
ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE

ChemComp-G84:
O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide

ChemComp-G85:
N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide

ChemComp-G86:
N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide

Source
  • human enterovirus
  • enterovirus d68
KeywordsHYDROLASE / MICHAEL INHIBITOR

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