2hds: Difference between revisions

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[[Image:2hds.gif|left|200px]]
{{Seed}}
[[Image:2hds.png|left|200px]]


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{{STRUCTURE_2hds|  PDB=2hds  |  SCENE=  }}  
{{STRUCTURE_2hds|  PDB=2hds  |  SCENE=  }}  


'''AmpC beta-lactamase in complex with 4-Methanesulfonylamino benzoic acid'''
===AmpC beta-lactamase in complex with 4-Methanesulfonylamino benzoic acid===




==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.
The line below this paragraph, {{ABSTRACT_PUBMED_17072304}}, adds the Publication Abstract to the page
(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: Ampc beta-lactamase fragment-based drug design]]
[[Category: Ampc beta-lactamase fragment-based drug design]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May  4 06:09:47 2008''
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 19:40:40 2008''

Revision as of 16:40, 28 July 2008

File:2hds.png

Template:STRUCTURE 2hds

AmpC beta-lactamase in complex with 4-Methanesulfonylamino benzoic acid

Template:ABSTRACT PUBMED 17072304

About this Structure

2HDS 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

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