2FDP

Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor

Summary for 2FDP

DescriptorBeta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE (3 entities in total)
Functional Keywordsaspartyl protease, bace, hydrolase
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type I membrane protein P56817
Total number of polymer chains3
Total molecular weight131449.37
Authors
Yang, W.,Lu, W.,Lu, Y.,Zhong, M.,Sun, J.,Thomas, A.E.,Wilkinson, J.M.,Fucini, R.V.,Lam, M.,Randal, M.,Shi, X.P.,Jacobs, J.W.,McDowell, R.S.,Gordon, E.M.,Ballinger, M.D. (deposition date: 2005-12-14, release date: 2006-01-24, Last modification date: 2011-07-13)
Primary citation
Yang, W.,Lu, W.,Lu, Y.,Zhong, M.,Sun, J.,Thomas, A.E.,Wilkinson, J.M.,Fucini, R.V.,Lam, M.,Randal, M.,Shi, X.P.,Jacobs, J.W.,McDowell, R.S.,Gordon, E.M.,Ballinger, M.D.
Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49:839-842, 2006
PubMed: 16451048 (PDB entries with the same primary citation)
DOI: 10.1021/jm0509142
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.5 Å)
NMR Information
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26720.2%7.7%9.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution