2ZJJ

Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid (2-mercapto-ethyl)-amide

Summary for 2ZJJ

Related2ZJH 2ZJI 2ZJK 2ZJL 2ZJM 2ZJN
DescriptorBeta-secretase 1, (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide (3 entities in total)
Functional Keywordsbace1, small-molecule inhibitor, tethering, aspartyl protease, glycoprotein, hydrolase, membrane, protease, transmembrane, zymogen
Biological sourceHomo sapiens (Human)
Cellular locationMembrane; Single-pass type I membrane protein P56817
Total number of polymer chains1
Total molecular weight45422.18
Authors
Randal, M.,Lam, M.B.,Romanowski, M.J. (deposition date: 2008-03-07, release date: 2009-01-20, Last modification date: 2011-07-13)
Primary citation
Yang, W.,Fucini, R.V.,Fahr, B.T.,Randal, M.,Lind, K.E.,Lam, M.B.,Lu, W.,Lu, Y.,Cary, D.R.,Romanowski, M.J.
Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published,
Experimental method
X-RAY DIFFRACTION (2.2 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2593 0.3% 1.0% 3.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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170172
PDB entries from 2020-10-21