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PDBsum entry 4ilx

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Lyase/lyase inhibitor PDB id
4ilx
Jmol
Contents
Protein chain
257 a.a.
Ligands
GOL ×2
1EZ
DMS
Metals
_ZN
Waters ×261

References listed in PDB file
Key reference
Title Structural effect of phenyl ring compared to thiadiazole based adamantyl-Sulfonamides on carbonic anhydrase inhibition.
Authors S.Biswas, F.Carta, A.Scozzafava, R.Mckenna, C.T.Supuran.
Ref. Bioorg Med Chem, 2013, 21, 2314-2318. [DOI no: 10.1016/j.bmc.2013.02.022]
PubMed id 23490152
Abstract
We investigated the inhibitory activity of sulfonamides incorporating adamantyl moieties against the physiologically relevant human (h) CA (EC 4.2.1.1) isoforms hCA I, II III (cytosolic), IX and XII (transmembrane, tumor-associated). The presence of a benzenesulfonamide instead of an 1,3,4-thiadiazole-sulfonamide fragment in the molecule of CA inhibitors (CAIs) drastically affects both inhibition efficacy and binding within the enzyme active site, as rationalized by means of X-ray crystallography of the adduct of hCA II with 4-(1-adamantylcarboxamidomethyl)benzenesulfonamide. Comparing the present X-ray structure with that of the corresponding 1,3,4-thiadiazole-sulfonamide compound possessing the 1-adamantylcarboxamide moiety, important differences of binding emerged, which explain the highly different inhibition profile of the two compounds against the investigated CA isoforms, most of which (CA I, II, IX and XII) are important drug targets.
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