2q15

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[[Image:2q15.jpg|left|200px]]
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{{Seed}}
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[[Image:2q15.png|left|200px]]
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{{STRUCTURE_2q15| PDB=2q15 | SCENE= }}
{{STRUCTURE_2q15| PDB=2q15 | SCENE= }}
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'''Structure of BACE complexed to compound 3a'''
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===Structure of BACE complexed to compound 3a===
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==Overview==
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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.
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(as it appears on PubMed at http://www.pubmed.gov), where 17685503 is the PubMed ID number.
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{{ABSTRACT_PUBMED_17685503}}
==About this Structure==
==About this Structure==
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[[Category: Bace inhibitor complex]]
[[Category: Bace inhibitor complex]]
[[Category: Hydrolase]]
[[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 Tue Jul 29 11:52:03 2008''

Revision as of 08:52, 29 July 2008

Image:2q15.png

Template:STRUCTURE 2q15

Structure of BACE complexed to compound 3a

Template:ABSTRACT PUBMED 17685503

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

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