7K6X
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(3,5-dimethylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
Summary for 7K6X
| Entry DOI | 10.2210/pdb7k6x/pdb |
| Descriptor | Carbonic anhydrase 2, ZINC ION, 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, ... (5 entities in total) |
| Functional Keywords | carbonic anhydrase, caii, caix inhibitor, structure guided drug design, structure activity relationship study, breast cancer, lyase, lyase-lyase inhibitor complex, lyase/lyase inhibitor |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 29770.94 |
| Authors | Andring, J.T.,Singh, S.,McKenna, R. (deposition date: 2020-09-21, release date: 2020-12-23, Last modification date: 2023-10-18) |
| Primary citation | Akgul, O.,Singh, S.,Andring, J.T.,McKenna, R.,Selleri, S.,Carta, F.,Angeli, A.,Supuran, C.T. Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors. Eur.J.Med.Chem., 212:113035-113035, 2021 Cited by PubMed Abstract: Here we report the synthesis of a series of taurine substituted sulfonamide derivatives 1-29 having the ureido moiety installed at the tail section as selective inhibitors of the tumor associated human (h) Carbonic Anhydrase (CA; EC 4.2.1.1) IX and XII. The series was deeply investigated for their kinetic features which demonstrated a strong dependence on the ureido moiety. High resolution X-ray crystallographic investigation on selected ligand adducts complexed with hCA II and hCA IX-mimic revealed a strong correlation between the ureido moiety and the amino acid residues Q92 and Q67 in both the hCA II and hCA IX-mimic, contributing to highly stabilized ligand-protein complex. PubMed: 33303238DOI: 10.1016/j.ejmech.2020.113035 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.76 Å) |
Structure validation
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