3T0M

Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening

Summary for 3T0M

Entry DOI	10.2210/pdb3t0m/pdb
Related	3LW1 3MHR 3T0L 3U9X 4DHM 4DHN 4DHO 4DHP 4DHQ 4DHR 4DHS 4DHT 4DHU
Descriptor	14-3-3 protein sigma, (2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, GLYCEROL, ... (6 entities in total)
Functional Keywords	helical protein, adapter protein, protein-protein interaction, protein binding-inhibitor complex, protein binding/inhibitor
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm: P31947
Total number of polymer chains	1
Total formula weight	27181.16
Authors	Thiel, P.,Ottmann, C. (deposition date: 2011-07-20, release date: 2012-12-26, Last modification date: 2024-02-28)
Primary citation	Thiel, P.,Roglin, L.,Meissner, N.,Hennig, S.,Kohlbacher, O.,Ottmann, C. Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49:8468-8470, 2013 Cited by PubMed Abstract: We report first non-covalent and exclusively extracellular inhibitors of 14-3-3 protein-protein interactions identified by virtual screening. Optimization by crystal structure analysis and in vitro binding assays yielded compounds capable of disrupting the interaction of 14-3-3σ with aminopeptidase N in a cellular assay. PubMed: 23939230 DOI: 10.1039/c3cc44612c PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.62 Å)

Structure validation