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Structure paper

TitleMethyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Journal, issue, pagesInt J Mol Sci, Vol. 23, Year 2021
Publish dateSep 9, 2021 (structure data deposition date)
AuthorsZaksauskas, A. / Capkauskaite, E. / Paketuryte-Latve, V. / Smirnov, A. / Leitans, J. / Kazaks, A. / Dvinskis, E. / Stancaitis, L. / Mickeviciute, A. / Jachno, J. ...Zaksauskas, A. / Capkauskaite, E. / Paketuryte-Latve, V. / Smirnov, A. / Leitans, J. / Kazaks, A. / Dvinskis, E. / Stancaitis, L. / Mickeviciute, A. / Jachno, J. / Jezepcikas, L. / Linkuviene, V. / Sakalauskas, A. / Manakova, E. / Grazulis, S. / Matuliene, J. / Tars, K. / Matulis, D.
External linksInt J Mol Sci / PubMed:35008553
MethodsX-ray diffraction
Resolution1.12 - 2.34 Å
Structure data

PDB-7pom:
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-7pp9:
Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

PDB-7puu:
Crystal structure of carbonic anhydrase XII with methyl 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoate
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-7puv:
Crystal structure of carbonic anhydrase XII with methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7puw:
Crystal structure of carbonic anhydrase XII with methyl 2-chloro-4-[(2-phenylethyl)sulfanyl]-5-sulfamoylbenzoate
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-7q0c:
Mimic carbonic anhydrase IX in complex with Methyl 2-chloro-4-(cyclohexylsulfanyl)-5-sulfamoylbenzoate
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7q0d:
Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-7q0e:
Human Carbonic Anhydrase II in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-7VZ:
methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate

ChemComp-HOH:
WATER / Water

ChemComp-84O:
methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate

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

ChemComp-84Z:
methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate

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

ChemComp-84I:
methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate

ChemComp-ACT:
ACETATE ION / Acetate

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

ChemComp-NA:
Unknown entry

ChemComp-BCN:
BICINE / pH buffer*YM / Bicine

Source
  • homo sapiens (human)
KeywordsLYASE / CA IX / CA 9 / carbonic anhydrase IX / carbonic anhydrase 9 / CA XII / CA 12 / carbonic anhydrase XII / carbonic anhydrase 12 / drug design / carbonic anhydrase / benzenesulfonamide / metal-binding / lyase-lyase inhibitor complex

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