6QG4
Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine inhibitor 1h
Summary for 6QG4
| Entry DOI | 10.2210/pdb6qg4/pdb |
| Related | 6QFL 6QFR 6QFT |
| Descriptor | Dual specificity mitogen-activated protein kinase kinase 7, 1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one (3 entities in total) |
| Functional Keywords | protein kinase, kinase, mkk7, transferase |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 36513.28 |
| Authors | Wolle, P.,Mueller, M.P.,Rauh, D. (deposition date: 2019-01-10, release date: 2019-05-22, Last modification date: 2024-11-13) |
| Primary citation | Wolle, P.,Engel, J.,Smith, S.,Goebel, L.,Hennes, E.,Lategahn, J.,Rauh, D. Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7). J.Med.Chem., 62:5541-5546, 2019 Cited by PubMed Abstract: Pyrazolopyrimidines are well-established as covalent inhibitors of protein kinases such as the epidermal growth factor receptor or Bruton's tyrosine kinase, and we recently described their potential in targeting mitogen-activated protein kinase kinase 7 (MKK7). Herein, we report the structure-activity relationship of pyrazolopyrimidine-based MKK7 inhibitors and solved several complex crystal structures to gain insights into their binding mode. In addition, we present two structures of apo-MKK7, exhibiting a DFG-out and an unprecedented DFG-in/Leu-in conformation. PubMed: 31083997DOI: 10.1021/acs.jmedchem.9b00472 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.3 Å) |
Structure validation
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