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Structure paper

TitleDiscovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 5380-5394, Year 2018
Publish dateJul 27, 2017 (structure data deposition date)
AuthorsNocentini, A. / Ceruso, M. / Bua, S. / Lomelino, C.L. / Andring, J.T. / McKenna, R. / Lanzi, C. / Sgambellone, S. / Pecori, R. / Matucci, R. ...Nocentini, A. / Ceruso, M. / Bua, S. / Lomelino, C.L. / Andring, J.T. / McKenna, R. / Lanzi, C. / Sgambellone, S. / Pecori, R. / Matucci, R. / Filippi, L. / Gratteri, P. / Carta, F. / Masini, E. / Selleri, S. / Supuran, C.T.
External linksJ. Med. Chem. / PubMed:29851481
MethodsX-ray diffraction
Resolution1.4 - 1.57 Å
Structure data

PDB-5wlt:
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-5wlv:
Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-86B:
4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-42G:
4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

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

Source
  • homo sapiens (human)
KeywordsLYASE/INHIBITOR / carbonic anhydrase / beta adrenergic receptor / sulfonamide / aryloxy-2-hydroxypropylammine / LYASE / LYASE-INHIBITOR complex

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