9G38
CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH SALVIANOLIC ACID P
This is a non-PDB format compatible entry.
Summary for 9G38
| Entry DOI | 10.2210/pdb9g38/pdb |
| Descriptor | Carbonic anhydrase 2, Salvianolic acid P, ZINC ION, ... (5 entities in total) |
| Functional Keywords | carbonic anhydrase ii, salvianolic acid p, complex, inhibitor, lyase |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 1 |
| Total formula weight | 30173.27 |
| Authors | |
| Primary citation | Paloukopoulou, C.,Ntagli, O.S.,Gherardi, L.,Dourdouni, V.,Filippou, G.,Alterio, V.,Giovannuzzi, S.,Massardi, M.L.,De Simone, G.,Ronca, R.,Supuran, C.T.,Pescitelli, G.,Karioti, A. Depsides from Origanum dictamnus and Satureja pilosa as selective inhibitors of carbonic anhydrases: Isolation, structure elucidation, X-ray crystallography. Arch Pharm, 358:e2400823-e2400823, 2025 Cited by PubMed Abstract: In this study, four depsides were isolated from Origanum dictamnus L. and Satureja pilosa Velen. medicinal plants and their structures were assessed by means of one-dimensional (1D)- and two-dimensional (2D)-nuclear magnetic resonance, high resolution mass spectrometry, and electronic circular dichroism analyses. The compound 1, herein reported for the first time, salvianolic acid P 2, clinopodic acid I 3, and clinopodic acid O 4 were all profiled in vitro on a panel of human (h) expressed carbonic anhydrases (CAs; EC 4.2.1.1) and preferential inhibition for the tumor-associated human carbonic anhydrase (hCA) IX and hCA XII over the constitutively expressed hCA I and hCA II isoforms was observed. X-ray crystallography allowed us to assess the binding mode of salvianolic acid P 2 to hCA II. The compounds exhibited significant cytotoxic effects on the human triple-negative breast cancer cell line MDA-MB-231, suggesting that this class of depsides are promising molecules for future investigation. PubMed: 39711099DOI: 10.1002/ardp.202400823 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.2 Å) |
Structure validation
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