2WF1

Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide

Summary for 2WF1

Related1TQF 1XN3 2VNM 1M4H 1XN2 2FDP 2VIY 2VIE 2VA6 2VJ6 2VIZ 2B8L 1YM4 1SGZ 2VA5 1UJK 2B8V 1FKN 1XS7 2VIJ 2VA7 1YM2 2VJ9 2VKM 2VNN 1PY1 1W50 1UJJ 2VJ7 1W51 2WEZ 2WF0 2WF2 2WF3 2WF4
DescriptorBETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide (3 entities in total)
Functional Keywordshydrolase, memapsin-2, polymorphism, glycoprotein, asp-2, bace-1, zymogen, protease, membrane, transmembrane, beta-secretase, disulfide bond, aspartyl protease, alternative splicing, beta-site app cleaving enzyme
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight44352.05
Authors
Primary citation
Charrier, N.,Clarke, B.,Demont, E.,Dingwall, C.,Dunsdon, R.,Hawkins, J.,Hubbard, J.,Hussain, I.,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 Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19:3669-, 2009
PubMed: 19477642 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMCL.2009.03.150
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.6 Å)
NMR Information
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Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers50 0.6% 2.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution