2qo8

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[[Image:2qo8.jpg|left|200px]]<br /><applet load="2qo8" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2qo8.jpg|left|200px]]
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caption="2qo8, resolution 1.40&Aring;" />
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'''Crystal structure of the complex of hcaii with an indane-sulfonamide inhibitor'''<br />
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{{Structure
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|PDB= 2qo8 |SIZE=350|CAPTION= <scene name='initialview01'>2qo8</scene>, resolution 1.40&Aring;
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|SITE= <scene name='pdbsite=AC1:Zn+Binding+Site+For+Residue+A+262'>AC1</scene>, <scene name='pdbsite=AC2:Mbo+Binding+Site+For+Residue+A+263'>AC2</scene>, <scene name='pdbsite=AC3:3cc+Binding+Site+For+Residue+A+800'>AC3</scene>, <scene name='pdbsite=AC4:Gol+Binding+Site+For+Residue+A+801'>AC4</scene> and <scene name='pdbsite=AC5:Gol+Binding+Site+For+Residue+A+802'>AC5</scene>
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|LIGAND= <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene>, <scene name='pdbligand=MBO:MERCURIBENZOIC+ACID'>MBO</scene>, <scene name='pdbligand=3CC:'>3CC</scene> and <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1]
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|GENE=
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}}
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'''Crystal structure of the complex of hcaii with an indane-sulfonamide inhibitor'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2QO8 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=ZN:'>ZN</scene>, <scene name='pdbligand=MBO:'>MBO</scene>, <scene name='pdbligand=3CC:'>3CC</scene> and <scene name='pdbligand=GOL:'>GOL</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2QO8 OCA].
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2QO8 is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2QO8 OCA].
==Reference==
==Reference==
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Carbonic Anhydrase Inhibitors: Binding of Indanesulfonamides to the Human Isoform II., D'Ambrosio K, Masereel B, Thiry A, Scozzafava A, Supuran CT, De Simone G, ChemMedChem. 2007 Dec 27;. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=18161740 18161740]
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Carbonic Anhydrase Inhibitors: Binding of Indanesulfonamides to the Human Isoform II., D'Ambrosio K, Masereel B, Thiry A, Scozzafava A, Supuran CT, De Simone G, ChemMedChem. 2007 Dec 27;. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/18161740 18161740]
[[Category: Carbonate dehydratase]]
[[Category: Carbonate dehydratase]]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: lyase]]
[[Category: lyase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:40:54 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 18:27:46 2008''

Revision as of 16:27, 20 March 2008

Image:2qo8.jpg


PDB ID 2qo8

Drag the structure with the mouse to rotate
, resolution 1.40Å
Sites: , , , and
Ligands: , , and
Activity: Carbonate dehydratase, with EC number 4.2.1.1
Coordinates: save as pdb, mmCIF, xml



Crystal structure of the complex of hcaii with an indane-sulfonamide inhibitor


Overview

Indanesulfonamides are interesting lead compounds for designing selective inhibitors of the different isoforms of the zinc enzyme Carbonic Anhydrase (CA). Herein, we report for the first time the X-ray crystal structure of two such derivatives, namely indane-5-sulfonamide and indane-2-valproylamido-5-sulfonamide, in complex with the physiologically dominant human isoform II. The structural analysis reveals that, although these two inhibitors have quite similar chemical structures, the arrangement of their indane ring within the enzyme active site is significantly diverse. Thus, our findings suggest that the introduction of bulky substituents on the indane-sulfonamide ring may alter the binding mode of this potent class of CA inhibitors, although retaining good inhibitory properties. Accordingly, the introduction of bulky tail moieties on the indane-sulfonamide scaffold may represent a powerful strategy to induce a desired physicochemical property to an aromatic sulfonamide or to obtain inhibitors with diverse inhibition profiles and selectivity for various mammalian CAs.

About this Structure

2QO8 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Carbonic Anhydrase Inhibitors: Binding of Indanesulfonamides to the Human Isoform II., D'Ambrosio K, Masereel B, Thiry A, Scozzafava A, Supuran CT, De Simone G, ChemMedChem. 2007 Dec 27;. PMID:18161740

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