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Structure paper

TitleStructure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Journal, issue, pagesEur J Med Chem, Vol. 126, Page 502-516, Year 2016
Publish dateSep 1, 2016 (structure data deposition date)
AuthorsGalasiti Kankanamalage, A.C. / Kim, Y. / Rathnayake, A.D. / Damalanka, V.C. / Weerawarna, P.M. / Doyle, S.T. / Alsoudi, A.F. / Dissanayake, D.M. / Lushington, G.H. / Mehzabeen, N. ...Galasiti Kankanamalage, A.C. / Kim, Y. / Rathnayake, A.D. / Damalanka, V.C. / Weerawarna, P.M. / Doyle, S.T. / Alsoudi, A.F. / Dissanayake, D.M. / Lushington, G.H. / Mehzabeen, N. / Battaile, K.P. / Lovell, S. / Chang, K.O. / Groutas, W.C.
External linksEur J Med Chem / PubMed:27914364
MethodsX-ray diffraction
Resolution1.9 - 2.45 Å
Structure data

PDB-5t6d:
2.10 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (hexagonal form)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5t6f:
1.90 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (orthorhombic P form)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5t6g:
2.45 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7m (hexagonal form)
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

ChemComp-N38:
3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-

ChemComp-HOH:
WATER

ChemComp-N40:
3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide

Source
  • norwalk virus
KeywordsPROTEASE/PROTEASE INHIBITOR / PROTEASE / NOROVIRUS / NORWALK VIRUS / ANTIVIRAL INHIBITORS / DIPEPTIDYL INHIBITOR / PROTEASE-PROTEASE INHIBITOR complex

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