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TitleFrom X-ray crystallographic structure to intrinsic thermodynamics of protein-ligand binding using carbonic anhydrase isozymes as a model system.
Journal, issue, pagesIucrj, Vol. 11, Page 556-569, Year 2024
Publish dateDec 1, 2023 (structure data deposition date)
AuthorsPaketuryte-Latve, V. / Smirnov, A. / Manakova, E. / Baranauskiene, L. / Petrauskas, V. / Zubriene, A. / Matuliene, J. / Dudutiene, V. / Capkauskaite, E. / Zaksauskas, A. ...Paketuryte-Latve, V. / Smirnov, A. / Manakova, E. / Baranauskiene, L. / Petrauskas, V. / Zubriene, A. / Matuliene, J. / Dudutiene, V. / Capkauskaite, E. / Zaksauskas, A. / Leitans, J. / Grazulis, S. / Tars, K. / Matulis, D.
External linksIucrj / PubMed:38856178
MethodsX-ray diffraction
Resolution1.12 - 1.15 Å
Structure data

PDB-8rar:
Crystal structure of chimeric human carbonic anhydrase IX with N-butyl-4-chloro-2-(cyclohexylsulfanyl)-5-sulfamoylbenzamide
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-8rbp:
Crystal structure of chimeric human carbonic anhydrase IX with 4-chloro-2-(cyclohexylsulfanyl)-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-8rj2:
Crystal structure of carbonic anhydrase II with N-butyl-4-chloro-2-(cyclohexylsulfanyl)-5-sulfamoylbenzamide
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

Chemicals

ChemComp-ZN:
Unknown entry


ChemComp, No image

ChemComp-YNF:
Unknown entry

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

ChemComp-HOH:
WATER

ChemComp-EA3:
4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide

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

ChemComp-BCN:
BICINE / pH buffer*YM

Source
  • homo sapiens (human)
KeywordsLYASE / DRUG DESIGN / CARBONIC ANHYDRASE / BENZENESULFONAMIDE / LYASE-LYASE INHIBITOR COMPLEX

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