3buf
From Proteopedia
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| , resolution 2.30Å | |||||||
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| Sites: | |||||||
| Ligands: | |||||||
| Activity: | Memapsin 2, with EC number 3.4.23.46 | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
BACE-1 complexed with compound 2
Overview
Fragment screening revealed that tyramine binds to the active site of the Alzheimer's disease drug target BACE-1. Hit expansion by selection of compounds from the Roche compound library identified tyramine derivatives with improved binding affinities as monitored by surface plasmon resonance. X-ray structures show that the amine of the tyramine fragment hydrogen-bonds to the catalytic water molecule. Structure-guided ligand design led to the synthesis of further low molecular weight compounds that are starting points for chemical leads.
About this Structure
3BUF is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Tyramine fragment binding to BACE-1., Kuglstatter A, Stahl M, Peters JU, Huber W, Stihle M, Schlatter D, Benz J, Ruf A, Roth D, Enderle T, Hennig M, Bioorg Med Chem Lett. 2008 Feb 15;18(4):1304-7. Epub 2008 Jan 11. PMID:18226904
Page seeded by OCA on Thu Mar 20 19:01:19 2008
