2VIJ

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-(1,2,3,4- tetrahydro-1-naphthalenylamino)propyl)benzamide

Summary for 2VIJ

Related1M4H 1SGZ 1W50 1W51 1XS7 1YM4 1FKN 1PY1 1TQF 1UJJ 1UJK 1XN2 1XN3 1YM2 2B8L 2B8V 2VA5 2VA6 2VA7 2VIE
DescriptorBETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)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 weight44942.86
Authors
Primary citation
Beswick, P.,Charrier, N.,Clarke, B.,Demont, E.,Dingwall, C.,Dunsdon, R.,Faller, A.,Gleave, R.,Hawkins, J.,Hussain, I.,Johnson, C.N.,Macpherson, D.,Maile, G.,Matico, R.,Milner, P.,Mosley, J.,Naylor, A.,O'Brien, A.,Redshaw, S.,Riddell, D.,Rowland, P.,Skidmore, J.,Soleil, V.,Smith, K.J.,Stanway, S.,Stemp, G.,Stuart, A.,Sweitzer, S.,Theobald, P.,Vesey, D.,Walter, D.S.,Ward, J.,Wayne, G.
Bace-1 Inhibitors Part 3: Identification of Hydroxy Ethylamines (Heas) with Nanomolar Potency in Cells.
Bioorg.Med.Chem.Lett., 18:1022-, 2008
PubMed: 18171615 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMCL.2007.12.020
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.6 Å)
NMR Information
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.21040 0.6% 4.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution