3bug
From Proteopedia
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|PDB= 3bug |SIZE=350|CAPTION= <scene name='initialview01'>3bug</scene>, resolution 2.50Å | |PDB= 3bug |SIZE=350|CAPTION= <scene name='initialview01'>3bug</scene>, resolution 2.50Å | ||
|SITE= <scene name='pdbsite=AC1:Aeh+Binding+Site+For+Residue+A+394'>AC1</scene> | |SITE= <scene name='pdbsite=AC1:Aeh+Binding+Site+For+Residue+A+394'>AC1</scene> | ||
| - | |LIGAND= <scene name='pdbligand=AEH:'>AEH</scene> | + | |LIGAND= <scene name='pdbligand=AEH:4-(2-AMINOETHYL)-2-ETHYLPHENOL'>AEH</scene> |
| - | |ACTIVITY= [http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] | + | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] </span> |
|GENE= | |GENE= | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[3bra|3BRA]], [[3buf|3BUF]], [[3buh|3BUH]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3bug FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3bug OCA], [http://www.ebi.ac.uk/pdbsum/3bug PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=3bug RCSB]</span> | ||
}} | }} | ||
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[[Category: Hennig, M.]] | [[Category: Hennig, M.]] | ||
[[Category: Kuglstatter, A.]] | [[Category: Kuglstatter, A.]] | ||
| - | [[Category: AEH]] | ||
[[Category: alternative splicing]] | [[Category: alternative splicing]] | ||
[[Category: alzheimer's disease]] | [[Category: alzheimer's disease]] | ||
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[[Category: zymogen]] | [[Category: zymogen]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:29:05 2008'' |
Revision as of 02:29, 31 March 2008
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| , resolution 2.50Å | |||||||
|---|---|---|---|---|---|---|---|
| Sites: | |||||||
| Ligands: | |||||||
| Activity: | Memapsin 2, with EC number 3.4.23.46 | ||||||
| Related: | 3BRA, 3BUF, 3BUH
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
BACE-1 complexed with compound 3
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
3BUG 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
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