4DHQ

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

Summary for 4DHQ

Entry DOI	10.2210/pdb4dhq/pdb
Related	3T0L 3T0M 3U9X 4DHM 4DHN 4DHO 4DHP 4DHR 4DHS 4DHT 4DHU
Descriptor	14-3-3 protein sigma, MAGNESIUM ION, CHLORIDE ION, ... (6 entities in total)
Functional Keywords	adapter protein, phosphoprotein binding, 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	27128.07
Authors	Thiel, P.,Roeglin, L.,Kohlbacher, O.,Ottmann, C. (deposition date: 2012-01-30, release date: 2013-07-31, Last modification date: 2024-10-09)
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 (1.75 Å)

Structure validation