8OTP
Crystal structure of human carbonic anhydrase II with 1-cyclopropyl-6-fluoro-4-oxo-7-(4-(4-sulfamoylbenzoyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
This is a non-PDB format compatible entry.
Summary for 8OTP
| Entry DOI | 10.2210/pdb8otp/pdb |
| Descriptor | Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (5 entities in total) |
| Functional Keywords | carbonic anhydrase ii, sulfonamide, metalloenzyme, ciprofloxacin, lyase |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 1 |
| Total formula weight | 29961.09 |
| Authors | Angeli, A.,Ferraroni, M. (deposition date: 2023-04-21, release date: 2024-05-01, Last modification date: 2024-11-27) |
| Primary citation | Marinacci, B.,D'Agostino, I.,Angeli, A.,Carradori, S.,Melfi, F.,Grande, R.,Corsiani, M.,Ferraroni, M.,Agamennone, M.,Tondo, A.R.,Zara, S.,Puca, V.,Pellegrini, B.,Vagaggini, C.,Dreassi, E.,Patrauchan, M.A.,Capasso, C.,Nicolotti, O.,Carta, F.,Supuran, C.T. Inhibition of Pseudomonas aeruginosa Carbonic Anhydrases, Exploring Ciprofloxacin Functionalization Toward New Antibacterial Agents: An In-Depth Multidisciplinary Study. J.Med.Chem., 67:19077-19102, 2024 Cited by PubMed Abstract: Ciprofloxacin (CPX) is one of the most employed antibiotics in clinics to date. However, the rise of drug-resistant bacteria is dramatically impairing its efficacy, especially against life-threatening pathogens, such as . This Gram-negative bacterium is an opportunistic pathogen, often infecting immuno-compromised patients with severe or fatal outcomes. The evidence of the possibility of exploiting Carbonic Anhydrase (CA, EC: 4.2.1.1) enzymes as pharmacological targets along with their role in virulence inspired the derivatization of CPX with peculiar CA-inhibiting chemotypes. Thus, a large library of CPX derivatives was synthesized and tested on a panel of bacterial CAs and human isoenzymes I and II. Selected derivatives were evaluated for antibacterial activity, revealing bactericidal and antibiofilm properties for some compounds. Importantly, promising preliminary absorption, distribution, metabolism, and excretion (ADME) properties were found and no cytotoxicity was detected for some representative compounds when tested in larvae. PubMed: 39453626DOI: 10.1021/acs.jmedchem.4c01555 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.4 Å) |
Structure validation
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