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Structure paper

TitleFused-ring structure of N-decalin as a novel scaffold for SARS 3CL protease inhibitors
Journal, issue, pagesto be published
Publish dateJun 21, 2015 (structure data deposition date)
AuthorsShimamoto, Y. / Hattori, H. / Kobayashi, K. / Teruya, K. / Sanjho, A. / Nakagawa, A. / Yamashita, E. / Akaji, K.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.5 - 1.69 Å
Structure data

PDB-5c5n:
Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (R,S)-N-decalin type inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-5c5o:
Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (S,R)-N-decalin type inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-SLH:
(2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal

ChemComp-HOH:
WATER

ChemComp-SDJ:
(2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal

Source
  • human sars coronavirus
KeywordsHYDROLASE/HYDROLASE INHIBITOR / hydrase proteinase converting / designed inhibitor / hydrase-inhibitor complex / HYDROLASE-HYDROLASE INHIBITOR complex

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