7QZX
Human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide
This is a non-PDB format compatible entry.
Summary for 7QZX
| Entry DOI | 10.2210/pdb7qzx/pdb |
| Descriptor | Carbonic anhydrase 2, GLYCEROL, 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide, ... (5 entities in total) |
| Functional Keywords | carbonic anhydrase ii, inhibitor, metalloenzyme, praziquantel, sulfonamide, lyase |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 1 |
| Total formula weight | 29875.07 |
| Authors | Angeli, A.,Ferraroni, M. (deposition date: 2022-02-01, release date: 2023-02-15, Last modification date: 2024-02-07) |
| Primary citation | Angeli, A.,Ferraroni, M.,Carta, F.,Haberli, C.,Keiser, J.,Costantino, G.,Supuran, C.T. Development of Praziquantel sulphonamide derivatives as antischistosomal drugs. J Enzyme Inhib Med Chem, 37:1479-1494, 2022 Cited by PubMed Abstract: The almost empty armamentarium to treat schistosomiasis, a neglected parasitic disorder caused by trematode flatworms of the genus , except Praziquantel (PZQ), urged to find new alternatives to fight this infection. Carbonic Anhydrase from (SmCA) is a possible new target against this nematode. Here, we propose new PZQ derivatives bearing a primary sulphonamide group in order to obtain hybrid drugs. All compounds were evaluated for their inhibition profiles on both humans and Schistosoma CAs, X-ray crystal data of SmCA and hCA II in adduct with some inhibitors were obtained allowing the understanding of the main structural factors responsible of activity. The compounds showed inhibition of immature and adult , but further optimisation is required for improved activity. PubMed: 35635137DOI: 10.1080/14756366.2022.2078970 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.24 Å) |
Structure validation
Download full validation report
