2i72

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[[Image:2i72.jpg|left|200px]]
[[Image:2i72.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 2i72 |SIZE=350|CAPTION= <scene name='initialview01'>2i72</scene>, resolution 2.200&Aring;
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The line below this paragraph, containing "STRUCTURE_2i72", 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=VA1:{5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC+ACID'>VA1</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_2i72| PDB=2i72 | SCENE= }}
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|RELATEDENTRY=[[1cb3|1CB3]], [[1ke4|1KE4]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2i72 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2i72 OCA], [http://www.ebi.ac.uk/pdbsum/2i72 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2i72 RCSB]</span>
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}}
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'''AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid'''
'''AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid'''
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[[Category: Tondi, D.]]
[[Category: Tondi, D.]]
[[Category: Venturelli, A.]]
[[Category: Venturelli, A.]]
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[[Category: ampc]]
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[[Category: Ampc]]
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[[Category: beta-lactamase]]
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[[Category: Beta-lactamase]]
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[[Category: cephalosporinase]]
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[[Category: Cephalosporinase]]
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[[Category: serine hydrolase]]
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[[Category: Serine hydrolase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 07:09:38 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:40:43 2008''
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Revision as of 04:09, 4 May 2008

Image:2i72.jpg

Template:STRUCTURE 2i72

AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid


Overview

Benzo[b]thiophene-2-ylboronic acid, 1, is a 27 nM inhibitor of the class C beta-lactamase AmpC and potentiates the activity of beta-lactam antibiotics in bacteria that express this and related enzymes. As is often true, the potency of compound 1 against the enzymes is much attenuated in cell culture against Gram negative bacteria, where the minimum inhibitor concentration of compound 1 is in the mid-micromolar range. Here, we modulated the properties of this lead to enhance its ability to cross the membrane, using a combination of X-ray crystallography, structure-based design, and application of physical models of outer membrane crossing. This strategy led us to derivatives with substantially improved permeability. Also, the greater solubility of these compounds allowed us to measure their efficacy at higher concentrations than with the lead 1, leading to higher maximum potentiation of the antibiotic effect of ceftazidime on resistant bacteria.

About this Structure

2I72 is a Single protein structure of sequence from Escherichia coli. Full crystallographic information is available from OCA.

Reference

Optimizing cell permeation of an antibiotic resistance inhibitor for improved efficacy., Venturelli A, Tondi D, Cancian L, Morandi F, Cannazza G, Segatore B, Prati F, Amicosante G, Shoichet BK, Costi MP, J Med Chem. 2007 Nov 15;50(23):5644-54. Epub 2007 Oct 23. PMID:17956081 Page seeded by OCA on Sun May 4 07:09:38 2008

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