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PDBsum entry 2qo8

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Lyase PDB id
2qo8
Jmol
Contents
Protein chain
259 a.a.
Ligands
MBO
3CC
GOL ×2
Metals
_ZN
Waters ×346

References listed in PDB file
Key reference
Title Carbonic anhydrase inhibitors: binding of indanesulfonamides to the human isoform ii.
Authors K.D'Ambrosio, B.Masereel, A.Thiry, A.Scozzafava, C.T.Supuran, G.De simone.
Ref. Chemmedchem, 2008, 3, 473-477.
PubMed id 18161740
Abstract
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.
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