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Structure paper

TitleDiscovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 4838-4843, Year 2017
Publish dateMar 22, 2017 (structure data deposition date)
AuthorsLawhorn, B.G. / Tran, T. / Hong, V.S. / Morgan, L.A. / Le, B.T. / Harpel, M.R. / Jolivette, L. / Diaz, E. / Schwartz, B. / Gross, J.W. ...Lawhorn, B.G. / Tran, T. / Hong, V.S. / Morgan, L.A. / Le, B.T. / Harpel, M.R. / Jolivette, L. / Diaz, E. / Schwartz, B. / Gross, J.W. / Tomaszek, T. / Semus, S. / Concha, N. / Smallwood, A. / Holt, D.A. / Kallander, L.S.
External linksBioorg. Med. Chem. Lett. / PubMed:28985999
MethodsX-ray diffraction
Resolution2.6 - 3.22 Å
Structure data

PDB-5v8v:
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-5vpm:
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-5vrp:
Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol
Method: X-RAY DIFFRACTION / Resolution: 3.22 Å

Chemicals

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

ChemComp-90D:
methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate

ChemComp-HOH:
WATER

ChemComp-9G7:
methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate

ChemComp-SO4:
SULFATE ION

ChemComp-9JD:
methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE inhibitor / renin inhibitor / biphenyl / hypertension / Cyp 3A4 / HYDROLASE-HYDROLASE inhibitor complex

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