3PO6

Crystal structure of human carbonic anhydrase II with 6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide

Summary for 3PO6

• Entry DOI: 10.2210/pdb3po6/pdb
• Related: 3IGP
• Descriptor: Carbonic anhydrase 2, ZINC ION, (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide, ... (7 entities in total)
• Functional Keywords: carbonic anhydrase, lyase-lyase inhibitor complex, lyase/lyase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: P00918
• Total number of polymer chains: 1
• Total formula weight: 30223.39

Authors

Mader, P.,Brynda, J.,Gitto, R.,Agnello, S.,Ferro, S.,De Luca, L.,Vullo, D.,Supuran, C.T.,Chimirri, A. (deposition date: 2010-11-22, release date: 2011-04-06, Last modification date: 2024-03-20)

Primary citation

Mader, P.,Brynda, J.,Gitto, R.,Agnello, S.,Pachl, P.,Supuran, C.T.,Chimirri, A.,Rezacova, P.
Structural basis for the interaction between carbonic anhydrase and 1,2,3,4-tetrahydroisoquinolin-2-ylsulfonamides.
J.Med.Chem., 54:2522-2526, 2011

PubMed Abstract: Isoquinolinesulfonamides inhibit human carbonic anhydrases (hCAs) and display selectivity toward therapeutically relevant isozymes. The crystal structure of hCA II in complex with 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ylsulfonamide revealed unusual inhibitor binding. Structural analyses allowed for discerning the fine details of the inhibitor binding mode to the active site, thus providing clues for the future design of even more selective inhibitors for druggable isoforms such as the cancer associated hCA IX and neuronal hCA VII.

PubMed: 21395315
DOI: 10.1021/jm2000213

Experimental method

X-RAY DIFFRACTION (1.47 Å)