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Structure paper

TitleDiscovery of Potent Dual-Tailed Benzenesulfonamide Inhibitors of Human Carbonic Anhydrases Implicated in Glaucoma and in Vivo Profiling of Their Intraocular Pressure-Lowering Action.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 3317-3326, Year 2020
Publish dateSep 24, 2019 (structure data deposition date)
AuthorsFares, M. / Eldehna, W.M. / Bua, S. / Lanzi, C. / Lucarini, L. / Masini, E. / Peat, T.S. / Abdel-Aziz, H.A. / Nocentini, A. / Keller, P.A. / Supuran, C.T.
External linksJ. Med. Chem. / PubMed:32031797
MethodsX-ray diffraction
Resolution1.325 - 1.67 Å
Structure data

PDB-6ufb:
Carbonic anhydrase 2 with inhibitor (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide (11a/D1)
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-6ufc:
Carbonic anhydrase 2 with inhibitor (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (11d/D4)
Method: X-RAY DIFFRACTION / Resolution: 1.325 Å

PDB-6ufd:
Carbonic anhydrase 2 with inhibitor (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide (11g/D7)
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-Q64:
(2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-Q6A:
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide

ChemComp-NA:
Unknown entry

ChemComp-Q6D:
(2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide

Source
  • homo sapiens (human)
KeywordsLYASE/LYASE INHIBITOR / carbonic anhydrase / inhibitor / complex / LYASE-LYASE INHIBITOR complex

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