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Structure paper

TitleCombinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Journal, issue, pagesChemistryselect, Year 2017
Publish dateJul 26, 2016 (structure data deposition date)
AuthorsCapkauskaite, E. / Linkuviene, V. / Smirnov, A. / Milinaviciute, G. / Timm, D. / Kasiliauskaite, A. / Manakova, E. / Grazulis, S. / Matulis, D.
External linksChemistryselect / Search PubMed
MethodsX-ray diffraction
Resolution1.12 - 1.5 Å
Structure data

PDB-5ll4:
Crystal structure of human carbonic anhydrase isozyme II with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-5ll5:
Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-5ll9:
Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5lla:
Crystal structure of human carbonic anhydrase isozyme XIII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-ZN:
Unknown entry

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

ChemComp-BCN:
BICINE / pH buffer*YM

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-MLA:
MALONIC ACID

ChemComp-6YH:
4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-6YQ:
4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide

ChemComp-SO4:
SULFATE ION

ChemComp-CIT:
CITRIC ACID

Source
  • homo sapiens (human)
KeywordsLYASE / drug design / carbonic anhydrase / benzenesulfonamide / metal-binding / lyase-lyase inhibitor complex / lyase-lyase inhibitor comple

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