2q15

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[[Image:2q15.jpg|left|200px]]
[[Image:2q15.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 2q15 |SIZE=350|CAPTION= <scene name='initialview01'>2q15</scene>, resolution 2.40&Aring;
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The line below this paragraph, containing "STRUCTURE_2q15", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=3MR:(4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE'>3MR</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|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>
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or leave the SCENE parameter empty for the default display.
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|GENE= BACE1, BACE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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-->
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|DOMAIN=
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{{STRUCTURE_2q15| PDB=2q15 | SCENE= }}
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2q15 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2q15 OCA], [http://www.ebi.ac.uk/pdbsum/2q15 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2q15 RCSB]</span>
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}}
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'''Structure of BACE complexed to compound 3a'''
'''Structure of BACE complexed to compound 3a'''
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[[Category: Single protein]]
[[Category: Single protein]]
[[Category: Sharff, A J.]]
[[Category: Sharff, A J.]]
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[[Category: bace inhibitor complex]]
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[[Category: Bace inhibitor complex]]
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[[Category: hydrolase]]
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[[Category: Hydrolase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 14:09:10 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:43:20 2008''
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Revision as of 11:09, 4 May 2008

Image:2q15.jpg

Template:STRUCTURE 2q15

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. 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 Page seeded by OCA on Sun May 4 14:09:10 2008

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OCA

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