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PDBsum entry 3k7k

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Lyase PDB id
3k7k
Jmol
Contents
Protein chain
257 a.a.
Ligands
KCS
Metals
_ZN
_HG
Waters ×206

References listed in PDB file
Key reference
Title Carbonic anhydrase inhibitors. X-Ray crystal studies of the carbonic anhydrase ii-Trithiocarbonate adduct-An inhibitor mimicking the sulfonamide and urea binding to the enzyme
Authors C.Temperini, A.Scozzafava, C.T.Supuran.
Ref. Bioorg.Med.Chem.Lett., 2010, 20, 474-478. [DOI no: 10.1016/j.bmcl.2009.11.124]
PubMed id 20005709
Abstract
Trithiocarbonate (CS32-) inhibits with low micromolar affinities several mammalian carbonic anhydrases, CAs, EC 4.2.1.1 [Innocenti et al., Bioorg. Med. Chem. Lett. 2009, 19, 1855]. Here we report the X-ray crystal structure of the hCA II-trithiocarbonate adduct. Trithiocarbonate is monodentately bound to the Zn(II) ion and makes several hydrogen bonds with Thr199 and two water molecules from the enzyme active site. Its binding is different from that of ureate, another small inhibitor isosteric with trithiocarbonate but somehow mimicks the binding of the SO(2)NH moiety present in the sulfonamide inhibitors and is similar to that of bicarbonate. Compounds incorporating this new zinc-binding group, CS2-, may thus lead to new classes of potent inhibitors.
PROCHECK
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