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TitleStructure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
Journal, issue, pagesACS Med Chem Lett, Vol. 5, Page 787-792, Year 2014
Publish dateMar 28, 2014 (structure data deposition date)
AuthorsEhara, T. / Irie, O. / Kosaka, T. / Kanazawa, T. / Breitenstein, W. / Grosche, P. / Ostermann, N. / Suzuki, M. / Kawakami, S. / Konishi, K. ...Ehara, T. / Irie, O. / Kosaka, T. / Kanazawa, T. / Breitenstein, W. / Grosche, P. / Ostermann, N. / Suzuki, M. / Kawakami, S. / Konishi, K. / Hitomi, Y. / Toyao, A. / Gunji, H. / Cumin, F. / Schiering, N. / Wagner, T. / Rigel, D.F. / Webb, R.L. / Maibaum, J. / Yokokawa, F.
External linksACS Med Chem Lett / PubMed:25050166
MethodsX-ray diffraction
Resolution2.09 - 2.65 Å
Structure data

PDB-4pyv:
Crystal structure of renin in complex with compound4
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-4q1n:
Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

Chemicals

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

ChemComp-2XF:
tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate

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

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-PO4:
PHOSPHATE ION

ChemComp-2Y9:
(3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Renin inhibitor / 3 / 5-substituted piperidines / HYDROLASE INHIBITOR COMPLEX / Hydrolase / HYDROLASE-HYDROLASE INHIBITOR complex / Aspartic protease / angiotensin

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