6D1M
Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects
Summary for 6D1M
| Entry DOI | 10.2210/pdb6d1m/pdb |
| Descriptor | Carbonic anhydrase 2, ZINC ION, 4-(cyclohexylselanyl)benzene-1-sulfonamide, ... (5 entities in total) |
| Functional Keywords | carbonic anhydrase inhibitors, neuropathic pain, selenium, metalloenzymes, lyase-lyase inhibitor complex, lyase/lyase inhibitor |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 30083.15 |
| Authors | Peat, T.S.,Angeli, A.,di Cesare Mannelli, L.,Micheli, L.,Ghelardini, C.,Supuran, C.T. (deposition date: 2018-04-12, release date: 2018-06-13, Last modification date: 2023-10-04) |
| Primary citation | Angeli, A.,di Cesare Mannelli, L.,Lucarini, E.,Peat, T.S.,Ghelardini, C.,Supuran, C.T. Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects. Eur J Med Chem, 154:210-219, 2018 Cited by PubMed Abstract: A series of selenides bearing benzensulfonamide were investigated as inhibitors of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1). Potent inhibitory action, in the low nanomolar range, was detected against isoforms hCA II and VII, which are known to be involved in neuropathic pain modulation. These selenides showed on the other hand moderate inhibition against the cytosolic isoforms hCA I and transmembrane hCA IX. X-ray crystallographic data of two derivatives bound to hCA II allowed us to rationalize the excellent inhibitory data. In a mice model of neuropathic pain induced by oxaliplatin, some of the strong CA II/VII inhibitors induced a long lasting pain relieving effect. PubMed: 29803994DOI: 10.1016/j.ejmech.2018.05.026 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.21 Å) |
Structure validation
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