2hdu

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[[Image:2hdu.gif|left|200px]]
[[Image:2hdu.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 2hdu |SIZE=350|CAPTION= <scene name='initialview01'>2hdu</scene>, resolution 1.490&Aring;
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The line below this paragraph, containing "STRUCTURE_2hdu", 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=F12:2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC+ACID'>F12</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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/Beta-lactamase Beta-lactamase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.2.6 3.5.2.6] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE= ampC ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=562 Escherichia coli])
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-->
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|DOMAIN=
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{{STRUCTURE_2hdu| PDB=2hdu | SCENE= }}
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|RELATEDENTRY=[[2hdq|2HDQ]], [[2hdr|2HDR]], [[2hds|2HDS]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2hdu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2hdu OCA], [http://www.ebi.ac.uk/pdbsum/2hdu PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2hdu RCSB]</span>
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}}
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'''AmpC beta-lactamase in complex with 2-acetamidothiophene-3-carboxylic acid'''
'''AmpC beta-lactamase in complex with 2-acetamidothiophene-3-carboxylic acid'''
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[[Category: Babaoglu, K.]]
[[Category: Babaoglu, K.]]
[[Category: Shoichet, B K.]]
[[Category: Shoichet, B K.]]
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[[Category: ampc beta-lactamase fragment-based drug design]]
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[[Category: Ampc beta-lactamase fragment-based drug design]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 06:09:55 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:28:57 2008''
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Revision as of 03:09, 4 May 2008

Image:2hdu.gif

Template:STRUCTURE 2hdu

AmpC beta-lactamase in complex with 2-acetamidothiophene-3-carboxylic acid


Overview

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.

About this Structure

2HDU 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 Sun May 4 06:09:55 2008

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