2XCK

Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor

2XCK の概要

• エントリーDOI: 10.2210/pdb2xck/pdb
• 関連するPDBエントリー: 1H1W 1OKY 1OKZ 1UU3 1UU7 1UU8 1UU9 1UVR 1W1D 1W1G 1W1H 1Z5M 2BIY 2VKI 2XCH
• 分子名称: 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1, 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, GLYCEROL, ... (5 entities in total)
• 機能のキーワード: pi3-kinase signalling, transferase, atp-binding, serine/threonine-protein kinase
• 由来する生物種: HOMO SAPIENS (HUMAN)
• 細胞内の位置: Cytoplasm: O15530
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 36609.78

構造登録者

Angiolini, M.,Banfi, P.,Casale, E.,Casuscelli, F.,Fiorelli, C.,Saccardo, M.B.,Silvagni, M.,Zuccotto, F. (登録日: 2010-04-23, 公開日: 2010-07-28, 最終更新日: 2024-10-16)

主引用文献

Angiolini, M.,Banfi, P.,Casale, E.,Casuscelli, F.,Fiorelli, C.,Saccardo, M.B.,Silvagni, M.,Zuccotto, F.
Structure-Based Optimization of Potent Pdk1 Inhibitors.
Bioorg.Med.Chem.Lett., 20:4095-, 2010

PubMed Abstract: In this Letter is described the structure-based design of potent dihydro-pyrazoloquinazolines as PDK1 inhibitors. Starting from low potency HTS hits with the aid of X-ray crystallography and modeling, a medicinal chemistry activity was carried out to improve potency versus PDK1 and selectivity versus CDK2 protein kinase.

PubMed: 20621725
DOI: 10.1016/J.BMCL.2010.05.070

実験手法

X-RAY DIFFRACTION (2.3 Å)