6JMF
Crystal structure of human tyrosine-protein kinase Fes/Fps in complex with compound 4
Summary for 6JMF
| Entry DOI | 10.2210/pdb6jmf/pdb |
| Descriptor | Tyrosine-protein kinase Fes/Fps, SULFATE ION, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide, ... (4 entities in total) |
| Functional Keywords | fes, c-fes, tyrosine protein kinase, transferase |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 43040.24 |
| Authors | Baba, D.,Hanzawa, H. (deposition date: 2019-03-08, release date: 2019-06-12, Last modification date: 2023-11-22) |
| Primary citation | Taniguchi, T.,Inagaki, H.,Baba, D.,Yasumatsu, I.,Toyota, A.,Kaneta, Y.,Kiga, M.,Iimura, S.,Odagiri, T.,Shibata, Y.,Ueda, K.,Seo, M.,Shimizu, H.,Imaoka, T.,Nakayama, K. Discovery of Novel Pyrido-pyridazinone Derivatives as FER Tyrosine Kinase Inhibitors with Antitumor Activity. Acs Med.Chem.Lett., 10:737-742, 2019 Cited by PubMed Abstract: To obtain a new anticancer drug, we focused on FER tyrosine kinase. Starting with high-throughput screening with our in-house chemical library, compound , which has a pyridine moiety, was found. Referring to their X-ray crystal structure with FES proto-oncogene tyrosine kinase, as a surrogate of FER followed by chemical modification including scaffold hopping of the pyridine template, we discovered pyrido-pyridazinone derivatives with potent FER kinase inhibitory activity. Here, we disclose the structure-activity relationship on the scaffold and representative compound (), which showed antitumor efficacy in a subcutaneous tumor model. PubMed: 31097992DOI: 10.1021/acsmedchemlett.8b00631 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2 Å) |
Structure validation
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