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TitleStructural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 10418-10428, Year 2021
Publish dateFeb 18, 2019 (structure data deposition date)
AuthorsAngeli, A. / Ferraroni, M. / Da'dara, A.A. / Selleri, S. / Pinteala, M. / Carta, F. / Skelly, P.J. / Supuran, C.T.
External linksJ. Med. Chem. / PubMed:34232641
MethodsX-ray diffraction
Resolution1.4 - 2.28 Å
Structure data

PDB-6qqm:
Crystal structure of the alpha carbonic anhydrase from Schistosoma mansoni
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-7bfa:
4-(2-(3-(4-iodophenyl)thioureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7bg5:
4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II
Method: X-RAY DIFFRACTION / Resolution: 1.428 Å

PDB-7bhh:
4-(2-(3-(4-iodophenyl)selenoureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7bm4:
Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulphamoylphenyl)selenourea
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7nex:
Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-7ng1:
Crystal structure of alpha Carbonic anhydrase from Schistoso ma mansoni bound to 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]selenourea
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-7nwy:
Crystal structure of alpha carbonic anhydrase from schistosoma mansoni with 4-(3-(4-fluorophenyl)ureido)benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.807 Å

PDB-7o2s:
Crystal structure of a tetrameric form of Carbonic anhydrase from Schistosoma mansoni
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-7o48:
Crystal structure of carbonic anhydrase from schistosoma mansoni with 4-(2-(3-(4-iodophenyl)thioureido)ethyl)benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7oa1:
Crystal structure of alfa carbonic anhydrase from Schistosoma mansoni with 4-(2-(3-(4-iodophenyl)ureido)ethyl)benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-HOH:
WATER

ChemComp-TKE:
1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

ChemComp-TKQ:
1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

ChemComp-TN8:
~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid

ChemComp-U3N:
1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea

ChemComp-8JS:
4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide

ChemComp-WWZ:
4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide

Source
  • schistosoma mansoni (invertebrata)
  • homo sapiens (human)
KeywordsLYASE / carbonic anhydrase II / inhibitors / sulfonamide / inhibitor / carbonic anhydrase / inibitor / organoseleno / schistosoma mansoni / metalloenzyme / neglected diseases / complex

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