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4XX4

Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium

Summary for 4XX4
Entry DOI10.2210/pdb4xx4/pdb
Related4XX3
DescriptorRenin, 2-acetamido-2-deoxy-beta-D-glucopyranose, (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one, ... (4 entities in total)
Functional Keywordsanimals, antihypertensive agents, blood pressure, drug design, enzyme inhibitors, models, molecular, protein conformation, renin, structure-activity relationship, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationSecreted: P00797
Total number of polymer chains2
Total formula weight75592.29
Authors
Orth, P. (deposition date: 2015-01-29, release date: 2015-02-18, Last modification date: 2024-10-09)
Primary citationMcKittrick, B.A.,Caldwell, J.P.,Bara, T.,Boykow, G.,Chintala, M.,Clader, J.,Czarniecki, M.,Courneya, B.,Duffy, R.,Fleming, L.,Giessert, R.,Greenlee, W.J.,Heap, C.,Hong, L.,Huang, Y.,Iserloh, U.,Josien, H.,Khan, T.,Korfmacher, W.,Liang, X.,Mazzola, R.,Mitra, S.,Moore, K.,Orth, P.,Rajagopalan, M.,Roy, S.,Sakwa, S.,Strickland, C.,Vaccaro, H.,Voigt, J.,Wang, H.,Wong, J.,Zhang, R.,Zych, A.
Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors.
Bioorg. Med. Chem. Lett., 25:1592-1596, 2015
Cited by
PubMed Abstract: The development of renin inhibitors with favorable oral pharmacokinetic profiles has been a longstanding challenge for the pharmaceutical industry. As part of our work to identify inhibitors of BACE1, we have previously developed iminopyrimidinones as a novel pharmacophore for aspartyl protease inhibition. In this letter we describe how we modified substitution around this pharmacophore to develop a potent, selective and orally active renin inhibitor.
PubMed: 25728416
DOI: 10.1016/j.bmcl.2015.02.003
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.4 Å)
Structure validation

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