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Structure paper

TitleIntrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII
Journal, issue, pagesPlos One, Vol. 9, Page e114106-e114106, Year 2014
Publish dateJul 3, 2014 (structure data deposition date)
AuthorsKisonaite, M. / Zubriene, A. / Capkauskaite, E. / Smirnov, A. / Smirnoviene, J. / Kairys, V. / Michailoviene, V. / Manakova, E. / Grazulis, S. / Matulis, D.
External linksPlos One / PubMed:25493428
MethodsX-ray diffraction
Resolution1.4 - 1.95 Å
Structure data

PDB-4qsa:
Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.501 Å

PDB-4qsb:
Crystal structure of human carbonic anhydrase isozyme II with 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-4qsi:
Crystal structure of human carbonic anhydrase isozyme II with 5-{[(4-tert-buthyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}-2-chlorobenzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-4qsj:
Crystal structure of human carbonic anhydrase isozyme XIII with 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-EWW:
2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

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

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

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER / Diethylene glycol

ChemComp-HOH:
WATER / Water

ChemComp-EWY:
3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

ChemComp-NA:
Unknown entry

ChemComp-EWZ:
5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide

ChemComp-CIT:
CITRIC ACID / Citric acid

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-NI:
NICKEL (II) ION / Nickel

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

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