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7BM4

Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulphamoylphenyl)selenourea

Summary for 7BM4
Entry DOI10.2210/pdb7bm4/pdb
Related6QQM
DescriptorCarbonic anhydrase, GLYCEROL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... (6 entities in total)
Functional Keywordslyase
Biological sourceSchistosoma mansoni (Blood fluke)
Total number of polymer chains2
Total formula weight77807.42
Authors
Ferraroni, M.,Angeli, A.,Supuran, C.T. (deposition date: 2021-01-19, release date: 2022-03-02, Last modification date: 2024-10-16)
Primary citationAngeli, 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: 34232641
DOI: 10.1021/acs.jmedchem.1c00840
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.6 Å)
Structure validation

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