2XFK

Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide

Summary for 2XFK

Related1XN3 2WF3 2WF1 2VNM 2WF4 2FDP 2VJ6 1YM4 2WF2 1SGZ 1UJK 2VA7 2WJO 2WEZ 1YM2 1PY1 1W50 2VJ7 2WF0 1W51 1TQF 1M4H 1XN2 2VIY 2VA6 2VIE 2VIZ 2B8L 2VA5 2B8V 1FKN 1XS7 2VIJ 2VJ9 2VKM 2VNN 1UJJ 2XFJ 2XFI
DescriptorBETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE (3 entities in total)
Functional Keywordszymogen, protease, hydrolase
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight44411.16
Authors
Primary citation
Clarke, B.,Cutler, L.,Demont, E.,Dingwall, C.,Dunsdon, R.,Hawkins, J.,Howes, C.,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.
Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20:4639-, 2010
PubMed: 20579874 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMCL.2010.05.111
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.8 Å)
NMR Information
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Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers4 0.3% 2.5% 2.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution