6WPP

HUMAN NIK IN COMPLEX WITH LIGAND COMPOUND X

6WPP の概要

• エントリーDOI: 10.2210/pdb6wpp/pdb
• 分子名称: Mitogen-activated protein kinase kinase kinase 14, 5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine (3 entities in total)
• 機能のキーワード: nf-kappab signaling, immune system
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 76411.10

構造登録者

Shih, A.Y.,Hack, M.,Mirzadegan, T. (登録日: 2020-04-27, 公開日: 2020-08-26, 最終更新日: 2024-03-06)

主引用文献

Shih, A.Y.,Hack, M.,Mirzadegan, T.
Impact of Protein Preparation on Resulting Accuracy of FEP Calculations.
J.Chem.Inf.Model., 60:5287-5289, 2020

PubMed Abstract: Relative free energy perturbation (FEP) methods have become increasingly popular within the pharmaceutical industry; however, despite time constraints within drug discovery cycles, caution should be applied in the deployment of such methods as protein preparation and system setup can greatly impact the accuracy of free energy predictions.

PubMed: 32786514
DOI: 10.1021/acs.jcim.0c00445

実験手法

X-RAY DIFFRACTION (2.55 Å)