3buh: Difference between revisions
New page: left|200px<br /><applet load="3buh" size="350" color="white" frame="true" align="right" spinBox="true" caption="3buh, resolution 2.30Å" /> '''BACE-1 complexed wit... |
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[[Image:3buh.jpg|left|200px]] | [[Image:3buh.jpg|left|200px]] | ||
'''BACE-1 complexed with compound 4''' | {{Structure | ||
|PDB= 3buh |SIZE=350|CAPTION= <scene name='initialview01'>3buh</scene>, resolution 2.30Å | |||
|SITE= <scene name='pdbsite=AC1:Aed+Binding+Site+For+Residue+A+394'>AC1</scene> | |||
|LIGAND= <scene name='pdbligand=AED:'>AED</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] | |||
|GENE= | |||
}} | |||
'''BACE-1 complexed with compound 4''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
3BUH is a [ | 3BUH is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3BUH OCA]. | ||
==Reference== | ==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:[http:// | 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:[http://www.ncbi.nlm.nih.gov/pubmed/18226904 18226904] | ||
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
[[Category: Memapsin 2]] | [[Category: Memapsin 2]] | ||
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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 Thu Mar 20 19:01:24 2008'' | ||
Revision as of 17:01, 20 March 2008
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| 3buh, resolution 2.30Å | |||||||||||||
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| Sites: | AC1 | ||||||||||||
| Ligands: | AED | ||||||||||||
| Activity: | Memapsin 2, with EC number 3.4.23.46 | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
BACE-1 complexed with compound 4
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
3BUH 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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