3OQK

Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes

Summary for 3OQK

Entry DOI	10.2210/pdb3oqk/pdb
Related	3OOT 3OQF
Descriptor	Renin, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole, ... (5 entities in total)
Functional Keywords	renin human, aspartyl protease, renin inhibition, hypertension, hydrolase
Biological source	Homo sapiens (human)
Cellular location	Secreted: P00797
Total number of polymer chains	2
Total formula weight	75863.46
Authors	Bocskei, Z. (deposition date: 2010-09-03, release date: 2010-10-27, Last modification date: 2024-11-06)
Primary citation	Scheiper, B.,Matter, H.,Steinhagen, H.,Stilz, U.,Bocskei, Z.,Fleury, V.,McCort, G. Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors. Bioorg.Med.Chem.Lett., 20:6268-6272, 2010 Cited by PubMed Abstract: Selective inhibition of the aspartyl protease renin has gained attraction as an interesting approach to control hypertension and associated cardiovascular risk factors given its unique position in the renin-angiotensin system. Using a combination of high-throughput screening, parallel synthesis, X-ray crystallography and structure-based design, we identified and optimized a novel series of potent and non-chiral indole-3-carboxamides with remarkable potency for renin. The most potent compound 5k displays an IC(50) value of 2nM. PubMed: 20850300 DOI: 10.1016/j.bmcl.2010.08.092 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.9 Å)

Structure validation