6L17
Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives
Summary for 6L17
| Entry DOI | 10.2210/pdb6l17/pdb |
| Descriptor | Serine/threonine-protein kinase pim-1, 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine (3 entities in total) |
| Functional Keywords | pim-1 kinase, 10-debc, transferase-inhibitor complex, transferase/inhibitor |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 33651.58 |
| Authors | |
| Primary citation | Li, G.,Zhang, W.,Xie, Y.,Li, Y.,Cao, R.,Zheng, G.,Huang, N.,Zhou, Y. Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. J.Chem.Inf.Model., 60:3287-3294, 2020 Cited by PubMed Abstract: Pim-1 kinase has been widely regarded as an attractive target for anticancer drugs. Here, we reported our continued efforts in structure-based optimization of compound 10-DEBC, a previously identified micromolar Pim-1 inhibitor. Guided by the Site Identification by Ligand Competitive Saturation (SILCS) method, we quickly obtained a series of 10-DEBC derivatives with significantly improved activity and selectivity. In particular, compound exhibited an IC value of 0.9 nM, as well as 220- and 8-fold selectivity over Pim-2 and Pim-3 kinases, respectively. PubMed: 32407627DOI: 10.1021/acs.jcim.0c00245 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.75 Å) |
Structure validation
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