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Structure paper

Title3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 2202-2212, Year 2019
Publish dateJul 30, 2018 (structure data deposition date)
AuthorsAndring, J.T. / Dohle, W. / Tu, C. / Potter, B.V.L. / McKenna, R.
External linksJ. Med. Chem. / PubMed:30721041
MethodsX-ray diffraction
Resolution1.6 - 1.9 Å
Structure data

PDB-6e8p:
CA IX mimic Complexed with Steroidal Sulfamate Compound STX 49
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6e8x:
CA IX mimic Complexed with Steroidal Sulfamate Compound STX 140
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6e91:
CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2484
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6e92:
CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2845
Method: X-RAY DIFFRACTION / Resolution: 1.772 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-HZJ:
(14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate

ChemComp-HOH:
WATER

ChemComp-J0A:
(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate

ChemComp-J04:
7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium

ChemComp-HZY:
6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium

Source
  • homo sapiens (human)
KeywordsLYASE / Carbonic Anhydrase Steroid Sulfamate Cancer

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