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Structure paper

TitleDiscovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 9435-9446, Year 2014
Publish dateMar 28, 2014 (structure data deposition date)
AuthorsDudutiene, V. / Matuliene, J. / Smirnov, A. / Timm, D.D. / Zubriene, A. / Baranauskiene, L. / Morkunaite, V. / Smirnoviene, J. / Michailoviene, V. / Juozapaitiene, V. ...Dudutiene, V. / Matuliene, J. / Smirnov, A. / Timm, D.D. / Zubriene, A. / Baranauskiene, L. / Morkunaite, V. / Smirnoviene, J. / Michailoviene, V. / Juozapaitiene, V. / Mickeviciute, A. / Kazokaite, J. / Baksyte, S. / Kasiliauskaite, A. / Jachno, J. / Revuckiene, J. / Kisonaite, M. / Pilipuityte, V. / Ivanauskaite, E. / Milinaviciute, G. / Smirnovas, V. / Petrikaite, V. / Kairys, V. / Petrauskas, V. / Norvaisas, P. / Linge, D. / Gibieza, P. / Capkauskaite, E. / Zaksauskas, A. / Kazlauskas, E. / Manakova, E. / Grazulis, S. / Ladbury, J.E. / Matulis, D.
External linksJ. Med. Chem. / PubMed:25358084
MethodsX-ray diffraction
Resolution1.06 - 2 Å
Structure data

PDB-4pyx:
Crystal structure of human carbonic anhydrase isozyme II with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4pyy:
Crystal structure of human carbonic anhydrase isozyme II with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-4pzh:
Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-tetrafluoro-4[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-4q06:
Crystal structure of chimeric carbonic anhydrase IX with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-4q07:
Crystal structure of chimeric carbonic anhydrase IX with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-4q08:
Crystal structure of chimeric carbonic anhydrase XII with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-4q09:
Crystal structure of chimeric carbonic anhydrase XII with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-4q0l:
Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-ZN:
Unknown entry

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

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-V90:
2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide

ChemComp-HOH:
WATER

ChemComp-V14:
3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-BCN:
BICINE / pH buffer*YM

ChemComp-V13:
2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

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

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