4IJ9

Bovine PKA C-alpha in complex with 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone

4IJ9 の概要

• エントリーDOI: 10.2210/pdb4ij9/pdb
• 関連するPDBエントリー: 4ie9
• 分子名称: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone, ... (4 entities in total)
• 機能のキーワード: protein kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Bos taurus (bovine); 詳細
• 細胞内の位置: Cytoplasm : P00517
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 43235.20

構造登録者

Dreyer, M.K.,Schiffer, A. (登録日: 2012-12-21, 公開日: 2013-05-01, 最終更新日: 2024-11-13)

主引用文献

Skjaerven, L.,Codutti, L.,Angelini, A.,Grimaldi, M.,Latek, D.,Monecke, P.,Dreyer, M.K.,Carlomagno, T.
Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring
J.Am.Chem.Soc., 135:5819-5827, 2013

PubMed Abstract: A key component to success in structure-based drug design is reliable information on protein-ligand interactions. Recent development in NMR techniques has accelerated this process by overcoming some of the limitations of X-ray crystallography and computational protein-ligand docking. In this work we present a new scoring protocol based on NMR-derived interligand INPHARMA NOEs to guide the selection of computationally generated docking modes. We demonstrate the performance in a range of scenarios, encompassing traditionally difficult cases such as docking to homology models and ligand dependent domain rearrangements. Ambiguities associated with sparse experimental information are lifted by searching a consensus solution based on simultaneously fitting multiple ligand pairs. This study provides a previously unexplored integration between molecular modeling and experimental data, in which interligand NOEs represent the key element in the rescoring algorithm. The presented protocol should be widely applicable for protein-ligand docking also in a different context from drug design and highlights the important role of NMR-based approaches to describe intermolecular ligand-receptor interactions.

PubMed: 23565800
DOI: 10.1021/ja4007468

実験手法

X-RAY DIFFRACTION (2.55 Å)