7BHH
4-(2-(3-(4-iodophenyl)selenoureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II
Summary for 7BHH
| Entry DOI | 10.2210/pdb7bhh/pdb |
| Descriptor | Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (5 entities in total) |
| Functional Keywords | carbonic anhydrase, inibitor, sulfonamide, organoseleno, lyase |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 29954.80 |
| Authors | Angeli, A.,Ferraroni, M. (deposition date: 2021-01-11, release date: 2022-03-02, Last modification date: 2024-01-31) |
| Primary citation | Angeli, A.,Ferraroni, M.,Da'dara, A.A.,Selleri, S.,Pinteala, M.,Carta, F.,Skelly, P.J.,Supuran, C.T. Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64:10418-10428, 2021 Cited by PubMed Abstract: Tegumental carbonic anhydrase from the worm (SmCA) is considered a new anti-parasitic target because suppressing its expression interferes with schistosome metabolism and virulence. Here, we present the inhibition profiles of selenoureido compounds on recombinant SmCA and resolution of the first X-ray crystal structures of SmCA in adduct with a selection of such inhibitors. The key molecular features of such compounds in adduct with SmCA were obtained and compared to the human isoform hCA II, in order to understand the main structural factors responsible for enzymatic affinity and selectivity. Compounds that more specifically inhibited the schistosome versus human enzymes were identified. The results expand current knowledge in the field and pave the way for the development of more potent antiparasitic agents in the near future. PubMed: 34232641DOI: 10.1021/acs.jmedchem.1c00840 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.4 Å) |
Structure validation
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