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TitleCarbonic anhydrase inhibitors. Comparison of aliphatic sulfamate/bis-sulfamate adducts with isozymes II and IX as a platform for designing tight-binding, more isoform-selective inhibitors
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 5990-5998, Year 2009
Publish dateJul 16, 2009 (structure data deposition date)
AuthorsVitale, R.M. / Alterio, V. / Innocenti, A. / Winum, J.-Y. / Monti, S.M. / De Simone, G. / Supuran, C.T.
External linksJ. Med. Chem. / PubMed:19731956
MethodsX-ray diffraction
Resolution1.41 - 2.2 Å
Structure data

PDB-3ibi:
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic sulfamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-3ibl:
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic bis-sulfamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-3ibn:
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic bis-sulfamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3ibu:
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic sulfamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-BOW:
octyl sulfamate

ChemComp-HGB:
4-(HYDROXYMERCURY)BENZOIC ACID

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-O59:
octane-1,8-diyl disulfamate

ChemComp-O60:
decane-1,10-diyl disulfamate

ChemComp-O48:
decyl sulfamate

Source
  • homo sapiens (human)
KeywordsLYASE/LYASE INHIBITOR / CARBONIC ANHYDRASE II / PROTEIN-INHIBITOR COMPLEX / ALIPHATIC SULFAMATE INHIBITOR / Disease mutation / Metal-binding / LYASE-LYASE INHIBITOR complex / ALIPHATIC BIS-SULFAMATE INHIBITOR

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