5E2R
The crystal structure of the human carbonic anhydrase II in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor
Summary for 5E2R
| Entry DOI | 10.2210/pdb5e2r/pdb |
| Related | 5CJF |
| Descriptor | Carbonic anhydrase 2, ZINC ION, 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, ... (5 entities in total) |
| Functional Keywords | 1'-biphenyl-4-sulfonamide, lyase, complex, inhibitor |
| Biological source | Homo sapiens (Human) |
| Cellular location | Cytoplasm : P00918 |
| Total number of polymer chains | 1 |
| Total formula weight | 29987.22 |
| Authors | Alterio, V.,De Simone, G. (deposition date: 2015-10-01, release date: 2015-11-04, Last modification date: 2024-01-10) |
| Primary citation | La Regina, G.,Coluccia, A.,Famiglini, V.,Pelliccia, S.,Monti, L.,Vullo, D.,Nuti, E.,Alterio, V.,De Simone, G.,Monti, S.M.,Pan, P.,Parkkila, S.,Supuran, C.T.,Rossello, A.,Silvestri, R. Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors. J.Med.Chem., 58:8564-8572, 2015 Cited by PubMed Abstract: New 1,1'-biphenylsulfonamides were synthesized and evaluated as inhibitors of the ubiquitous human carbonic anhydrase isoforms I, II, IX, XII, and XIV using acetazolamide (AAZ) as reference compound. The sulfonamides 1-21 inhibited all the isoforms, with Ki values in the nanomolar range of concentration, and were superior to AAZ against all of them. X-ray crystallography and molecular modeling studies on the adducts that compound 20, the most potent hCA XIV inhibitor of the series (Ki = 0.26 nM), formed with the five hCAs, provided insight into the molecular determinants responsible for the high affinity of this molecule toward the target enzymes. The results pave the way to the development of 1.1'-biphenylsulfonamides as a new class of highy potent hCA XIV inhibitors. PubMed: 26497049DOI: 10.1021/acs.jmedchem.5b01144 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.6 Å) |
Structure validation
Download full validation report
