3ZM4
Crystal structure of MEK1 in complex with fragment 1
Summary for 3ZM4
| Entry DOI | 10.2210/pdb3zm4/pdb |
| Related | 3ZLS 3ZLW 3ZLX 3ZLY |
| Descriptor | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one (3 entities in total) |
| Functional Keywords | transferase |
| Biological source | HOMO SAPIENS (HUMAN) |
| Total number of polymer chains | 1 |
| Total formula weight | 39181.59 |
| Authors | Amaning, K.,Lowinsky, M.,Vallee, F.,Steier, V.,Marcireau, C.,Ugolini, A.,Delorme, C.,McCort, G.,Andouche, C.,Vougier, S.,Llopart, S.,Halland, N.,Rak, A. (deposition date: 2013-02-05, release date: 2013-05-22, Last modification date: 2024-05-08) |
| Primary citation | Amaning, K.,Lowinski, M.,Vallee, F.,Steier, V.,Marcireau, C.,Ugolini, A.,Delorme, C.,Foucalt, F.,Mccort, G.,Derimay, N.,Andouche, C.,Vougier, S.,Llopart, S.,Halland, N.,Rak, A. The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23:3620-, 2013 Cited by PubMed Abstract: We report the analysis of an in-house fragment screening campaign for the oncology target MEK1. The application of virtual screening (VS) as a primary fragment screening approach, followed by biophysical validation using differential screening fluorimetry (DSF), with resultant binding mode determination by X-ray crystallography (X-ray), is presented as the most time and cost-effective combination of in silico and in vitro methods to identify fragments. We demonstrate the effectiveness of the VS-DSF workflow for the early identification of fragments to both 'jump-start' the drug discovery project and to complement biochemical screening data. PubMed: 23648182DOI: 10.1016/J.BMCL.2013.04.003 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.37 Å) |
Structure validation
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