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PDBsum entry 3mnu

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Lyase PDB id
3mnu
Jmol
Contents
Protein chain
257 a.a.
Ligands
MBO
GOL
BON
SO4
Metals
_ZN
Waters ×288

References listed in PDB file
Key reference
Title Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron-Containing aromatic sulfamide with mammalian isoforms i-Xv.
Authors A.Di fiore, S.M.Monti, A.Innocenti, J.Y.Winum, G.De simonc.T.Supuran.
Ref. Bioorg.Med.Chem.Lett., 2010, 20, 3601-3605. [DOI no: 10.1016/j.bmcl.2010.04.114]
PubMed id 20472429
Abstract
We investigated the inhibition of carbonic anhydrase (CA, EC 4.2.1.1) isoforms I-XV with 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylsulfamide and other simple or sugar sulfamides, a class of less investigated CA inhibitors (CAIs). The crystal structure of the adduct of hCA II with the boron-substituted sulfamide shows the organic scaffold of this compound bound in the hydrophilic half of the active site where it makes a large number of van der Waals contacts with Ile91, Gln92, Val121, Phe131, Leu198, and Thr200. The data here reported provide further insights into sulfamide binding mechanism confirming that this zinc-binding group could be usefully exploited for obtaining new potent and selective CAIs.
PROCHECK
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