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Structure paper

TitleStructure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 28, Page 906-909, Year 2018
Publish dateJan 8, 2018 (structure data deposition date)
AuthorsNamoto, K. / Sirockin, F. / Sellner, H. / Wiesmann, C. / Villard, F. / Moreau, R.J. / Valeur, E. / Paulding, S.C. / Schleeger, S. / Schipp, K. ...Namoto, K. / Sirockin, F. / Sellner, H. / Wiesmann, C. / Villard, F. / Moreau, R.J. / Valeur, E. / Paulding, S.C. / Schleeger, S. / Schipp, K. / Loup, J. / Andrews, L. / Swale, R. / Robinson, M. / Farady, C.J.
External linksBioorg. Med. Chem. Lett. / PubMed:29433930
MethodsX-ray diffraction
Resolution1.75 - 1.86 Å
Structure data

PDB-6ffn:
Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-6ffs:
Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

Chemicals

ChemComp-D8K:
~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-D8E:
~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

Source
  • human rhinovirus 2
KeywordsHYDROLASE / 3C Protease / Rhinovirus / Inhibitor

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