2hdq

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[[Image:2hdq.gif|left|200px]]
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{{Seed}}
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[[Image:2hdq.png|left|200px]]
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{{STRUCTURE_2hdq| PDB=2hdq | SCENE= }}
{{STRUCTURE_2hdq| PDB=2hdq | SCENE= }}
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'''AmpC beta-lactamase in complex with 2-carboxythiophene'''
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===AmpC beta-lactamase in complex with 2-carboxythiophene===
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==Overview==
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Fragment-based screens test multiple low-molecular weight molecules for binding to a target. Fragments often bind with low affinities but typically have better ligand efficiencies (DeltaG(bind)/heavy atom count) than traditional screening hits. This efficiency, combined with accompanying atomic-resolution structures, has made fragments popular starting points for drug discovery programs. Fragment-based design adopts a constructive strategy: affinity is enhanced either by cycles of functional-group addition or by joining two independent fragments together. The final inhibitor is expected to adopt the same geometry as the original fragment hit. Here we consider whether the inverse, deconstructive logic also applies--can one always parse a higher-affinity inhibitor into fragments that recapitulate the binding geometry of the larger molecule? Cocrystal structures of fragments deconstructed from a known beta-lactamase inhibitor suggest that this is not always the case.
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(as it appears on PubMed at http://www.pubmed.gov), where 17072304 is the PubMed ID number.
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{{ABSTRACT_PUBMED_17072304}}
==About this Structure==
==About this Structure==
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[[Category: Shoichet, B K.]]
[[Category: Shoichet, B K.]]
[[Category: Fragment-based beta-lactamase ampc drug design]]
[[Category: Fragment-based beta-lactamase ampc drug design]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 06:09:41 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 29 08:56:11 2008''

Revision as of 05:56, 29 July 2008

Image:2hdq.png

Template:STRUCTURE 2hdq

AmpC beta-lactamase in complex with 2-carboxythiophene

Template:ABSTRACT PUBMED 17072304

About this Structure

2HDQ is a Single protein structure of sequence from Escherichia coli. Full crystallographic information is available from OCA.

Reference

Deconstructing fragment-based inhibitor discovery., Babaoglu K, Shoichet BK, Nat Chem Biol. 2006 Dec;2(12):720-3. Epub 2006 Oct 29. PMID:17072304

Page seeded by OCA on Tue Jul 29 08:56:11 2008

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