2WF4

Human BACE-1 in complex with 6-ethyl-1-methyl-N-((1S)-2-oxo-1-(phenylmethyl)-3-(tetrahydro-2H-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide

Summary for 2WF4

Related1TQF 1XN3 1M4H 2VNM 2FDP 1XN2 2VIY 2VA6 2VIE 2VJ6 2VIZ 2B8L 1YM4 2VA5 1SGZ 1UJK 2B8V 1FKN 1XS7 2VIJ 2VA7 1YM2 2VKM 2VJ9 2VNN 1PY1 1W50 1UJJ 2VJ7 1W51 2WF3 2WF1 2WF0 2WEZ 2WF2
DescriptorBETA-SECRETASE 1, N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-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 weight44332.01
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 3: Towards Non Hydroxyethylamine Transition State Mimetics.
Bioorg.Med.Chem.Lett., 19:3674-, 2009
PubMed: 19406640 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMCL.2009.03.149
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.8 Å)
NMR Information
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Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers40 1.6% 2.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution