3INH

Bace1 with the aminohydantoin Compound R-58

Summary for 3INH

Related3IND 3INE 3INF
DescriptorBeta-secretase 1, (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one (3 entities in total)
Functional Keywordsbace1, xray, inhibitor, alternative splicing, aspartyl protease, disulfide bond, glycoprotein, hydrolase, membrane, polymorphism, protease, transmembrane, zymogen
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type I membrane protein P56817
Total number of polymer chains1
Total molecular weight46886.35
Authors
Olland, A.M.,Chopra, R. (deposition date: 2009-08-12, release date: 2010-03-02, Last modification date: 2011-07-13)
Primary citation
Malamas, M.S.,Erdei, J.,Gunawan, I.,Turner, J.,Hu, Y.,Wagner, E.,Fan, K.,Chopra, R.,Olland, A.,Bard, J.,Jacobsen, S.,Magolda, R.L.,Pangalos, M.,Robichaud, A.J.
Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
J.Med.Chem., 53:1146-1158, 2010
PubMed: 19968289 (PDB entries with the same primary citation)
DOI: 10.1021/jm901414e
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.8 Å)
NMR Information
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.21650.8%2.3%13.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution