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Structure paper

TitleKinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 4245-4256, Year 2016
Publish dateMar 22, 2015 (structure data deposition date)
AuthorsGaspari, R. / Rechlin, C. / Heine, A. / Bottegoni, G. / Rocchia, W. / Schwarz, D. / Bomke, J. / Gerber, H.D. / Klebe, G. / Cavalli, A.
External linksJ. Med. Chem. / PubMed:26700575
MethodsX-ray diffraction
Resolution0.96 - 1.08 Å
Structure data

PDB-4yx4:
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (1).
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-4yxi:
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (2).
Method: X-RAY DIFFRACTION / Resolution: 0.96 Å

PDB-4yxo:
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (3).
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-4yxu:
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4).
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-4yyt:
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (5).
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-MBO:
MERCURIBENZOIC ACID

ChemComp-FB2:
benzenesulfonamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-4J8:
4-methylbenzenesulfonamide

ChemComp-4JC:
4-ethylbenzenesulfonamide

ChemComp-4JE:
4-propylbenzenesulfonamide

ChemComp-S2O:
4-(2-hydroxyethyl)benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsLYASE / Protein-Ligand-Complex / Protein-Inhibitor Complex

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