2VJ7

Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide

Summary for 2VJ7

Related1TQF 1XN3 1M4H 1XN2 2VIY 2VIE 2VA6 2VIZ 2B8L 1YM4 2VA5 1SGZ 2B8V 1UJK 1FKN 1XS7 2VIJ 2VA7 1YM2 1PY1 1W50 1UJJ 1W51 2VJ6
DescriptorBETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (3 entities in total)
Functional Keywordsalternative splicing, beta-site app cleaving enzyme, beta-secretase, aspartyl protease, asp-2, bace-1, zymogen, protease, membrane, hydrolase, memapsin-2, glycoprotein, transmembrane
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight44329.94
Authors
Primary citation
Clarke, B.,Demont, E.,Dingwall, C.,Dunsdon, R.,Faller, A.,Hawkins, J.,Hussain, I.,Macpherson, D.,Maile, G.,Matico, R.,Milner, P.,Mosley, J.,Naylor, A.,O'Brien, A.,Redshaw, S.,Riddell, D.,Rowland, P.,Soleil, V.,Smith, K.,Stanway, S.,Stemp, G.,Sweitzer, S.,Theobald, P.,Vesey, D.,Walter, D.S.,Ward, J.,Wayne, G.
Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18:1017-, 2008
PubMed: 18166458 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMCL.2007.12.019
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.6 Å)
NMR Information
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2298 0.3% 0.9% 5.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 2vj7
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Molmil generated image of 2vj7
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Molmil generated image of 2vj7
rotated about y axis by 90°