7BI5
Human CA II in complex with benzyl alcohol
Summary for 7BI5
| Entry DOI | 10.2210/pdb7bi5/pdb |
| Descriptor | Carbonic anhydrase 2, ZINC ION, phenylmethanol, ... (4 entities in total) |
| Functional Keywords | benzyl alcohol, primary alcohol, inhibitor complex, lyase |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 29462.61 |
| Authors | Alterio, V.,De Simone, G. (deposition date: 2021-01-12, release date: 2021-03-17, Last modification date: 2024-01-31) |
| Primary citation | De Simone, G.,Bua, S.,Supuran, C.T.,Alterio, V. Benzyl alcohol inhibits carbonic anhydrases by anchoring to the zinc coordinated water molecule. Biochem.Biophys.Res.Commun., 548:217-221, 2021 Cited by PubMed Abstract: Up to date alcohols have been scarcely investigated as carbonic anhydrase (CA) inhibitors. To get more insights into the CA inhibition properties of this class of molecules, in this paper, by means of inhibition assays and X-ray crystallographic studies we report a detailed characterization of the CA inhibition properties and the binding mode to human CA II of benzyl alcohol. Results show that, although possessing a very simple scaffold, this molecule acts as a micromolar CA II inhibitor, which anchors to the enzyme active site by means of an H-bond interaction with the zinc bound solvent molecule. Taken together our results clearly indicate primary alcohols as a class of CA inhibitors that deserve to be more investigated. PubMed: 33647799DOI: 10.1016/j.bbrc.2021.02.067 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.74 Å) |
Structure validation
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