2q15: Difference between revisions
New page: left|200px<br /> <applet load="2q15" size="450" color="white" frame="true" align="right" spinBox="true" caption="2q15, resolution 2.40Å" /> '''Structure of BACE c... |
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[[Image:2q15. | [[Image:2q15.jpg|left|200px]]<br /><applet load="2q15" size="350" color="white" frame="true" align="right" spinBox="true" | ||
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caption="2q15, resolution 2.40Å" /> | caption="2q15, resolution 2.40Å" /> | ||
'''Structure of BACE complexed to compound 3a'''<br /> | '''Structure of BACE complexed to compound 3a'''<br /> | ||
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==About this Structure== | ==About this Structure== | ||
2Q15 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with 3MR as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http:// | 2Q15 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=3MR:'>3MR</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2Q15 OCA]. | ||
==Reference== | ==Reference== | ||
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[[Category: hydrolase]] | [[Category: hydrolase]] | ||
''Page seeded by [http:// | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Jan 23 12:34:06 2008'' | ||
Revision as of 10:34, 23 January 2008
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Structure of BACE complexed to compound 3a
Overview
A new aspartic protease inhibitory chemotype bearing a, 2-amino-3,4-dihydroquinazoline ring was identified by high-throughput, screening for the inhibition of BACE-1. X-ray crystallography revealed, that the exocyclic amino group participated in a hydrogen bonding array, with the two catalytic aspartic acids of BACE-1 (Asp(32), Asp(228))., BACE-1 inhibitory potency was increased (0.9 microM to 11 nM K(i)) by, substitution into the unoccupied S(1)' pocket.
About this Structure
2Q15 is a Single protein structure of sequence from Homo sapiens with 3MR as ligand. Active as Memapsin 2, with EC number 3.4.23.46 Full crystallographic information is available from OCA.
Reference
2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead., Baxter EW, Conway KA, Kennis L, Bischoff F, Mercken MH, Winter HL, Reynolds CH, Tounge BA, Luo C, Scott MK, Huang Y, Braeken M, Pieters SM, Berthelot DJ, Masure S, Bruinzeel WD, Jordan AD, Parker MH, Boyd RE, Qu J, Alexander RS, Brenneman DE, Reitz AB, J Med Chem. 2007 Sep 6;50(18):4261-4. Epub 2007 Aug 8. PMID:17685503
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