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Structure paper

Title4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
Journal, issue, pagesBioorg. Med. Chem., Vol. 21, Page 2093-2106, Year 2013
Publish dateOct 31, 2012 (structure data deposition date)
AuthorsDudutiene, V. / Zubriene, A. / Smirnov, A. / Gylyte, J. / Timm, D. / Manakova, E. / Grazulis, S. / Matulis, D.
External linksBioorg. Med. Chem. / PubMed:23394791
MethodsX-ray diffraction
Resolution1.45 - 1.95 Å
Structure data

PDB-4ht0:
Crystal structure of human carbonic anhydrase isozyme II with the inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4ht2:
Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-4hu1:
Crystal structure of human carbonic anhydrase isozyme XIII with the inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

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

ChemComp-V50:
4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide

ChemComp-HOH:
WATER

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-V13:
2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsLYASE/LYASE INHIBITOR / drug design / carbonic anhydrase / benzenesulfonamide / metal-binding / lyase-lyase inhibitor complex / carbon-oxygen lyase activity / catalytic activity / carbonate dehydratase activity / Membrane

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