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TitleDesign and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 22, Page 4561-4566, Year 2012
Publish dateMay 11, 2012 (structure data deposition date)
AuthorsNakamura, Y. / Sugita, C. / Meguro, M. / Miyazaki, S. / Tamaki, K. / Takahashi, M. / Nagai, Y. / Nagayama, T. / Kato, M. / Suemune, H. / Nishi, T.
External linksBioorg. Med. Chem. Lett. / PubMed:22726934
MethodsX-ray diffraction
Resolution2.8 - 3 Å
Structure data

PDB-3vsw:
Human renin in complex with compound 8
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-3vsx:
Human renin in complex with compound 18
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

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

ChemComp-R31:
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide

ChemComp-R32:
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / RAS / hypertension / inhibitor / Aspartyl protease / HYDROLASE-HYDROLASE INHIBITOR complex

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