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Structure paper

TitleProbing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 4316-4326, Year 2017
Publish dateFeb 2, 2017 (structure data deposition date)
AuthorsBruno, E. / Buemi, M.R. / Di Fiore, A. / De Luca, L. / Ferro, S. / Angeli, A. / Cirilli, R. / Sadutto, D. / Alterio, V. / Monti, S.M. ...Bruno, E. / Buemi, M.R. / Di Fiore, A. / De Luca, L. / Ferro, S. / Angeli, A. / Cirilli, R. / Sadutto, D. / Alterio, V. / Monti, S.M. / Supuran, C.T. / De Simone, G. / Gitto, R.
External linksJ. Med. Chem. / PubMed:28453941
MethodsX-ray diffraction
Resolution1.7 - 1.75 Å
Structure data

PDB-5n0d:
Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-5n0e:
Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-8F2:
(R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-8F3:
4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsLYASE / carbonic anhydrase / benzesulfonamide / protein-inhibitor adduct / human carbonic anhydrase

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