Crystal structure of renin in complex with NVP-BBV031 (compound 6)

Summary for 4GJB

Related4GJ8 4GJ9 4GJA 4GJC 4GJD
DescriptorRenin, 2-acetamido-2-deoxy-beta-D-glucopyranose, (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, ... (5 entities in total)
Functional Keywords3, renin inhibitor, fragment based screening, 5-disubstituted piperidines, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationSecreted P00797
Total number of polymer chains2
Total molecular weight75813.36
Ostermann, N.,Zink, F.,Kroemer, M. (deposition date: 2012-08-09, release date: 2013-02-13, Last modification date: 2020-07-29)
Primary citation
Ostermann, N.,Ruedisser, S.,Ehrhardt, C.,Breitenstein, W.,Marzinzik, A.,Jacoby, E.,Vangrevelinghe, E.,Ottl, J.,Klumpp, M.,Hartwieg, J.C.,Cumin, F.,Hassiepen, U.,Trappe, J.,Sedrani, R.,Geisse, S.,Gerhartz, B.,Richert, P.,Francotte, E.,Wagner, T.,Kromer, M.,Kosaka, T.,Webb, R.L.,Rigel, D.F.,Maibaum, J.,Baeschlin, D.K.
A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56:2196-2206, 2013
PubMed: 23360239 (PDB entries with the same primary citation)
DOI: 10.1021/jm301706j
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2353 0.2% 2.6% 1.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-10-28