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Structure paper

Titletrans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 25, Page 1782-1786, Year 2015
Publish dateDec 15, 2014 (structure data deposition date)
AuthorsLorthiois, E. / Cumin, F. / Ehrhardt, C. / Kosaka, T. / Sellner, H. / Ostermann, N. / Francotte, E. / Wagner, T. / Maibaum, J.
External linksBioorg. Med. Chem. Lett. / PubMed:25782742
MethodsX-ray diffraction
Resolution2.45 - 2.65 Å
Structure data

PDB-4ryc:
RENIN IN COMPLEXED WITH 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-4ryg:
RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-3ZK:
4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide

ChemComp-SO4:
SULFATE ION

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

ChemComp-HOH:
WATER

ChemComp-3ZJ:
N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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