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Structure paper

TitleMapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 6630-6638, Year 2015
Publish dateMay 19, 2015 (structure data deposition date)
AuthorsMahon, B.P. / Lomelino, C.L. / Ladwig, J. / Rankin, G.M. / Driscoll, J.M. / Salguero, A.L. / Pinard, M.A. / Vullo, D. / Supuran, C.T. / Poulsen, S.A. / McKenna, R.
External linksJ. Med. Chem. / PubMed:26203869
MethodsX-ray diffraction
Resolution1.5 - 1.696 Å
Structure data

PDB-4zwx:
Engineered Carbonic Anhydrase IX mimic in complex with glucosyl sulfamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.696 Å

PDB-4zwy:
Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-4zwz:
Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-4zx0:
Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4zx1:
Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.501 Å

Chemicals

ChemComp-ZN:
Unknown entry

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

ChemComp-5KZ:
(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol

ChemComp-HOH:
WATER

ChemComp-4SN:
(6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol

ChemComp-GOL:
GLYCEROL

ChemComp-510:
methyl

ChemComp-5L2:
methyl

ChemComp-5L3:
(6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol

Source
  • homo sapiens (human)
KeywordsLYASE/LYASE INHIBITOR / Carbonic Anhydrase IX mimic / glucosyl sulfamate / complex / LYASE-LYASE INHIBITOR complex / Carbonic anhydrase II / inhibitor complex.

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