2WF0

Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide

Summary for 2WF0

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 2WF3 2WF1 2WF4 2WEZ 2WF2
DescriptorBETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE (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 weight44365.97
Authors
Primary citation
Charrier, N.,Clarke, B.,Cutler, L.,Demont, E.,Dingwall, C.,Dunsdon, R.,Hawkins, J.,Howes, C.,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 1: The Need for Improved Pharmacokinetics.
Bioorg.Med.Chem.Lett., 19:3664-, 2009
PubMed: 19428244 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMCL.2009.03.165
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.6 Å)
NMR Information
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Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers60 1.3% 3.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution