3buf
From Proteopedia
(New page: 200px<br /><applet load="3buf" size="350" color="white" frame="true" align="right" spinBox="true" caption="3buf, resolution 2.30Å" /> '''BACE-1 complexed wit...) |
|||
| Line 1: | Line 1: | ||
| - | [[Image:3buf.jpg|left|200px]] | + | [[Image:3buf.jpg|left|200px]] |
| - | + | ||
| - | '''BACE-1 complexed with compound 2''' | + | {{Structure |
| + | |PDB= 3buf |SIZE=350|CAPTION= <scene name='initialview01'>3buf</scene>, resolution 2.30Å | ||
| + | |SITE= <scene name='pdbsite=AC1:Aeg+Binding+Site+For+Residue+A+394'>AC1</scene> | ||
| + | |LIGAND= <scene name='pdbligand=AEG:'>AEG</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 2''' | ||
| + | |||
==Overview== | ==Overview== | ||
| Line 7: | Line 16: | ||
==About this Structure== | ==About this Structure== | ||
| - | 3BUF is a [ | + | 3BUF 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=3BUF 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]] | ||
| Line 30: | Line 39: | ||
[[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 19:01:19 2008'' |
Revision as of 17:01, 20 March 2008
| |||||||
| , resolution 2.30Å | |||||||
|---|---|---|---|---|---|---|---|
| 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
