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Structure paper

TitleThioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV: structure-based drug design, synthesis, and biological evaluation.
Journal, issue, pagesBioorg. Med. Chem., Vol. 18, Page 3307-3319, Year 2010
Publish dateNov 7, 2008 (structure data deposition date)
AuthorsVernier, W. / Chong, W. / Rewolinski, D. / Greasley, S. / Pauly, T. / Shaw, M. / Dinh, D. / Ferre, R.A. / Nukui, S. / Ornelas, M. / Reyner, E.
External linksBioorg. Med. Chem. / PubMed:20363633
MethodsX-ray diffraction
Resolution1.72 - 2.05 Å
Structure data

PDB-3f7b:
Crystal Structure of soluble domain of CA4 in complex with small molecule.
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3f7u:
Crystal Structure of soluble domain of CA4 in complex with small molecule.
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3fw3:
Crystal Structure of soluble domain of CA4 in complex with Dorzolamide
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-AG5:
N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-AG4:
N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide

ChemComp-ETS:
(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE / medication*YM

ChemComp-GLC:
alpha-D-glucopyranose

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsLYASE / Structure-based drug design. Small molecule complex. CO-CRYSTAL. / Cell membrane / Disease mutation / Glycoprotein / GPI-anchor / Lipoprotein / Membrane / Metal-binding / Retinitis pigmentosa / Sensory transduction / Vision / Zinc / STRUCTURE-BASED DRUG DESIGN. SMALL MOLECULE COMPLEX. CO-CRYSTAL / Polymorphism

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