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Structure paper

Title2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site.
Journal, issue, pagesChem. Commun. (Camb. ), Vol. 56, Page 8297-8300, Year 2020
Publish dateApr 18, 2020 (structure data deposition date)
AuthorsBozdag, M. / Supuran, C.T. / Esposito, D. / Angeli, A. / Carta, F. / Monti, S.M. / De Simone, G. / Alterio, V.
External linksChem. Commun. (Camb. ) / PubMed:32573627
MethodsX-ray diffraction
Resolution1.478 - 1.5 Å
Structure data

PDB-6yqt:
CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6yqu:
CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH 2-MERCAPTOBENZOXAZOLE
Method: X-RAY DIFFRACTION / Resolution: 1.478 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-P9E:
2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide

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

ChemComp-HOH:
WATER

ChemComp-P92:
3~{H}-1,3-benzoxazole-2-thione

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsLYASE / 2-mercaptobenzoxazole-5-sulfonamide / carbonic anhydrase / inhibitor complex / mercaptobenzoxazole

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