5BVE
Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase
Summary for 5BVE
Entry DOI | 10.2210/pdb5bve/pdb |
Related | 5BVD 5BVF |
Descriptor | Mitogen-activated protein kinase 1, 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one, SULFATE ION, ... (4 entities in total) |
Functional Keywords | inhibitor, kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor |
Biological source | Homo sapiens (Human) |
Cellular location | Cytoplasm, cytoskeleton, spindle : P28482 |
Total number of polymer chains | 1 |
Total formula weight | 42333.85 |
Authors | Ma, X.,Steven, S. (deposition date: 2015-06-05, release date: 2015-09-09, Last modification date: 2023-09-27) |
Primary citation | Bagdanoff, J.T.,Jain, R.,Han, W.,Zhu, S.,Madiera, A.M.,Lee, P.S.,Ma, X.,Poon, D. Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase. Bioorg.Med.Chem.Lett., 25:3788-3792, 2015 Cited by PubMed Abstract: A series of structure based drug design hypotheses and focused screening efforts led to the identification of tetrahydropyrrolo-diazepenones with striking potency against ERK2 kinase. The role of fluorination in mitigating microsomal clearance was systematically explored. Ultimately, it was found that fluorination of a cyclopentanol substructure provided significant improvement in both potency and human metabolic stability. PubMed: 26259804DOI: 10.1016/j.bmcl.2015.07.091 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2 Å) |
Structure validation
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