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Structure paper

TitleDithiocarbamates: a new class of carbonic anhydrase inhibitors. Crystallographic and kinetic investigations.
Journal, issue, pagesChem. Commun. (Camb. ), Vol. 48, Page 1868-1870, Year 2012
Publish dateOct 8, 2010 (structure data deposition date)
AuthorsCarta, F. / Aggarwal, M. / Maresca, A. / Scozzafava, A. / McKenna, R. / Supuran, C.T.
External linksChem. Commun. (Camb. ) / PubMed:22218610
MethodsX-ray diffraction
Resolution1.49 - 1.498 Å
Structure data

PDB-3p58:
Human Carbonic Anhydrase in complex with Benzyl (Methyl) Carbamodithoic Acid
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-3p5l:
Human Carbonic Anhydrase complexed with sodium 4-cyano-4-phenylpiperidine-1-carbodithioate
Method: X-RAY DIFFRACTION / Resolution: 1.498 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-P58:
benzyl(methyl)carbamodithioic acid

ChemComp-HOH:
WATER

ChemComp-IT5:
4-cyano-4-phenylpiperidine-1-carbodithioic acid

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

Source
  • homo sapiens (human)
Keywordslyase/inhibitor / carbothioates / HCAII inhibitors / lyase-inhibitor complex

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