3HCM

Crystal structure of human S100B in complex with S45

3HCM の概要

• エントリーDOI: 10.2210/pdb3hcm/pdb
• 分子名称: Protein S100-B, CALCIUM ION, (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine, ... (5 entities in total)
• 機能のキーワード: s100b, calcium binding protein, inhibitor, calcium, cytoplasm, metal-binding, nucleus, metal binding protein
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm : P04271
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 22200.88

構造登録者

Mangani, S.,Cesari, L. (登録日: 2009-05-06, 公開日: 2010-02-02, 最終更新日: 2023-11-01)

主引用文献

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

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: 20077460
DOI: 10.1002/cmdc.200900393

実験手法

X-RAY DIFFRACTION (2 Å)