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Structure paper

TitleDesign of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases.
Journal, issue, pagesEur J Med Chem, Vol. 156, Page 61-78, Year 2018
Publish dateMar 29, 2018 (structure data deposition date)
AuthorsZaksauskas, A. / Capkauskaite, E. / Jezepcikas, L. / Linkuviene, V. / Kisonaite, M. / Smirnov, A. / Manakova, E. / Grazulis, S. / Matulis, D.
External linksEur J Med Chem / PubMed:30006175
MethodsX-ray diffraction
Resolution1.12 - 1.7 Å
Structure data

PDB-6g5l:
Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-(cyclohexylamino)-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

PDB-6g5u:
Crystal structure of human carbonic anhydrase isozyme XIII with N-butyl-2,4-dichloro-5-sulfamoyl-benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6g6t:
Crystal structure of human carbonic anhydrase isozyme II with N-butyl-2,4-dichloro-5-sulfamoyl-benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-6g7a:
Crystal structure of human carbonic anhydrase isozyme XII 2-(benzylamino)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-EM5:
4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-ENN:
~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide

ChemComp-CIT:
CITRIC ACID

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

ChemComp-BCN:
BICINE / pH buffer*YM

ChemComp-EOQ:
4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide

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

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