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Structure paper

TitleIntrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Journal, issue, pagesBiophys. Chem., Vol. 205, Page 51-65, Year 2015
Publish dateOct 23, 2014 (structure data deposition date)
AuthorsZubriene, A. / Smirnoviene, J. / Smirnov, A. / Morkunaite, V. / Michailoviene, V. / Jachno, J. / Juozapaitiene, V. / Norvaisas, P. / Manakova, E. / Grazulis, S. / Matulis, D.
External linksBiophys. Chem. / PubMed:26079542
MethodsX-ray diffraction
Resolution1.06 - 1.75 Å
Structure data

PDB-4wr7:
Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide.
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-4wup:
Crystal structure of human carbonic anhydrase isozyme I with 4-[(2-Hydroxyethyl)thio]benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-4wuq:
Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-4ww6:
Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-4ww8:
Crystal structure of human carbonic anhydrase isozyme XII with 4-Propylthiobenzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-3TV:
2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-ACT:
ACETATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-3UF:
4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide

ChemComp-3UG:
2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide

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

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

ChemComp-MLA:
MALONIC ACID

ChemComp-BCN:
BICINE / pH buffer*YM

ChemComp-VD9:
4-(propylsulfanyl)benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsLYASE / drug design / benzenesulfonamide / metal-binding / lyase-lyase inhibitor complex / carbonic anhydrase / lyase-lyase inhibitor comple

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