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6BFD

BACE crystal structure with hydroxy pyrrolidine inhibitor

Summary for 6BFD
Entry DOI10.2210/pdb6bfd/pdb
DescriptorBeta-secretase 1, 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide, GLYCEROL, ... (4 entities in total)
Functional Keywordsbace1, beta-secretase, inhibitor, protease, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationMembrane; Single-pass type I membrane protein: P56817
Total number of polymer chains2
Total formula weight99257.84
Authors
Timm, D.E. (deposition date: 2017-10-26, release date: 2017-11-15, Last modification date: 2017-12-27)
Primary citationBueno, A.B.,Agejas, J.,Broughton, H.,Dally, R.,Durham, T.B.,Espinosa, J.F.,Gonzalez, R.,Hahn, P.J.,Marcos, A.,Rodriguez, R.,Sanz, G.,Soriano, J.F.,Timm, D.,Vidal, P.,Yang, H.C.,McCarthy, J.R.
Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
J. Med. Chem., 60:9807-9820, 2017
Cited by
PubMed: 29088532
DOI: 10.1021/acs.jmedchem.7b01304
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.62 Å)
Structure validation

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