2qo8
From Proteopedia
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|PDB= 2qo8 |SIZE=350|CAPTION= <scene name='initialview01'>2qo8</scene>, resolution 1.40Å | |PDB= 2qo8 |SIZE=350|CAPTION= <scene name='initialview01'>2qo8</scene>, resolution 1.40Å | ||
|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> | |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> | ||
| - | |LIGAND= <scene name='pdbligand= | + | |LIGAND= <scene name='pdbligand=3CC:N-[(2R)-5-(AMINOSULFONYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPYLPENTANAMIDE'>3CC</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MBO:MERCURIBENZOIC+ACID'>MBO</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene> |
| - | |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] | + | |ACTIVITY= <span class='plainlinks'>[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] </span> |
|GENE= | |GENE= | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[1ca2|1CA2]], [[2qoa|2QOA]], [[2qp6|2QP6]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2qo8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2qo8 OCA], [http://www.ebi.ac.uk/pdbsum/2qo8 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2qo8 RCSB]</span> | ||
}} | }} | ||
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[[Category: Ambrosio, K D.]] | [[Category: Ambrosio, K D.]] | ||
[[Category: Simone, G De.]] | [[Category: Simone, G De.]] | ||
| - | [[Category: 3CC]] | ||
| - | [[Category: GOL]] | ||
| - | [[Category: MBO]] | ||
| - | [[Category: ZN]] | ||
[[Category: carbonic anhydrase ii]] | [[Category: carbonic anhydrase ii]] | ||
[[Category: lyase]] | [[Category: lyase]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 04:51:22 2008'' |
Revision as of 01:51, 31 March 2008
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| , resolution 1.40Å | |||||||
|---|---|---|---|---|---|---|---|
| Sites: | , , , and | ||||||
| Ligands: | , , , | ||||||
| Activity: | Carbonate dehydratase, with EC number 4.2.1.1 | ||||||
| Related: | 1CA2, 2QOA, 2QP6
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| 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
Page seeded by OCA on Mon Mar 31 04:51:22 2008
