6WPP

HUMAN NIK IN COMPLEX WITH LIGAND COMPOUND X

Summary for 6WPP

• Entry DOI: 10.2210/pdb6wpp/pdb
• Descriptor: 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)
• Functional Keywords: nf-kappab signaling, immune system
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 76411.10

Authors

Shih, A.Y.,Hack, M.,Mirzadegan, T. (deposition date: 2020-04-27, release date: 2020-08-26, Last modification date: 2024-03-06)

Primary citation

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

Experimental method

X-RAY DIFFRACTION (2.55 Å)