2VNM

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

Summary for 2VNM

Related1TQF 1XN3 1M4H 1XN2 2VIY 2VIE 2VA6 2VJ6 2VIZ 2B8L 1YM4 1SGZ 2VA5 1UJK 2B8V 1FKN 1XS7 2VIJ 2VA7 1YM2 2VKM 2VJ9 2VNN 1PY1 1W50 1UJJ 2VJ7 1W51
DescriptorBETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide (3 entities in total)
Functional Keywordshydrolase, alternative splicing, beta-site app cleaving enzyme, beta-secretase, aspartyl protease, asp-2, bace-1, zymogen, protease, membrane, memapsin-2, glycoprotein, transmembrane
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight44998.73
Authors
Primary citation
Charrier, N.,Clarke, B.,Cutler, L.,Demont, E.,Dingwall, C.,Dunsdon, R.,East, P.,Hawkins, J.,Howes, C.,Hussain, I.,Jeffrey, P.,Maile, G.,Matico, R.,Mosley, J.,Naylor, A.,O'Brien, A.,Redshaw, S.,Rowland, P.,Soleil, V.,Smith, K.J.,Sweitzer, S.,Theobald, P.,Vesey, D.,Walter, D.S.,Wayne, G.
Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability.
J.Med.Chem., 51:3313-, 2008
PubMed: 18457381 (PDB entries with the same primary citation)
DOI: 10.1021/JM800138H
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.79 Å)
NMR Information
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.22330 2.2% 6.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution