3HCM
Crystal structure of human S100B in complex with S45
Summary for 3HCM
| Entry DOI | 10.2210/pdb3hcm/pdb |
| Descriptor | Protein S100-B, CALCIUM ION, (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine, ... (5 entities in total) |
| Functional Keywords | s100b, calcium binding protein, inhibitor, calcium, cytoplasm, metal-binding, nucleus, metal binding protein |
| Biological source | Homo sapiens (human) |
| Cellular location | Cytoplasm : P04271 |
| Total number of polymer chains | 2 |
| Total formula weight | 22200.88 |
| Authors | Mangani, S.,Cesari, L. (deposition date: 2009-05-06, release date: 2010-02-02, Last modification date: 2023-11-01) |
| Primary citation | Agamennone, M.,Cesari, L.,Lalli, D.,Turlizzi, E.,Del Conte, R.,Turano, P.,Mangani, S.,Padova, A. Fragmenting the S100B-p53 Interaction: Combined Virtual/Biophysical Screening Approaches to Identify Ligands Chemmedchem, 5:428-435, 2010 Cited by PubMed Abstract: S100B contributes to cell proliferation by binding the C terminus of p53 and inhibiting its tumor suppressor function. The use of multiple computational approaches to screen fragment libraries targeting the human S100B-p53 interaction site is reported. This in silico screening led to the identification of 280 novel prospective ligands. NMR spectroscopic experiments revealed specific binding at the p53 interaction site for a set of these compounds and confirmed their potential for further rational optimization. The X-ray crystal structure determined for one of the binders revealed key intermolecular interactions, thus paving the way for structure-based ligand optimization. PubMed: 20077460DOI: 10.1002/cmdc.200900393 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2 Å) |
Structure validation
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