6P6G
Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors
Summary for 6P6G
| Entry DOI | 10.2210/pdb6p6g/pdb |
| Descriptor | Histone-lysine N-methyltransferase SMYD3, ZINC ION, MAGNESIUM ION, ... (7 entities in total) |
| Functional Keywords | methyltransferase, oncology, inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 50968.66 |
| Authors | Elkins, P.A.,Wang, L. (deposition date: 2019-06-03, release date: 2020-01-15, Last modification date: 2024-03-13) |
| Primary citation | Su, D.S.,Qu, J.,Schulz, M.,Blackledge, C.W.,Yu, H.,Zeng, J.,Burgess, J.,Reif, A.,Stern, M.,Nagarajan, R.,Pappalardi, M.B.,Wong, K.,Graves, A.P.,Bonnette, W.,Wang, L.,Elkins, P.,Knapp-Reed, B.,Carson, J.D.,McHugh, C.,Mohammad, H.,Kruger, R.,Luengo, J.,Heerding, D.A.,Creasy, C.L. Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors. Acs Med.Chem.Lett., 11:133-140, 2020 Cited by PubMed Abstract: We report herein the discovery of isoxazole amides as potent and selective SET and MYND Domain-Containing Protein 3 (SMYD3) inhibitors. Elucidation of the structure-activity relationship of the high-throughput screening (HTS) lead compound provided potent and selective SMYD3 inhibitors. The SAR optimization, cocrystal structures of small molecules with SMYD3, and mode of inhibition (MOI) characterization of compounds are described. The synthesis and biological and pharmacokinetic profiles of compounds are also presented. PubMed: 32071679DOI: 10.1021/acsmedchemlett.9b00493 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.59 Å) |
Structure validation
Download full validation report
