7Q96

Keap1 compound complex

Summary for 7Q96

• Entry DOI: 10.2210/pdb7q96/pdb
• Descriptor: Kelch-like ECH-associated protein 1, 4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid, CHLORIDE ION, ... (4 entities in total)
• Functional Keywords: macrocycle complex, structural protein
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 64775.86

Authors

Johansson, P. (deposition date: 2021-11-12, release date: 2022-03-16, Last modification date: 2024-01-31)

• Primary citation: Begnini, F.,Geschwindner, S.,Johansson, P.,Wissler, L.,Lewis, R.J.,Danelius, E.,Luttens, A.,Matricon, P.,Carlsson, J.,Lenders, S.,Konig, B.,Friedel, A.,Sjo, P.,Schiesser, S.,Kihlberg, J.; Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction.; J.Med.Chem., 65:3473-3517, 2022; PubMed: 35108001; DOI: 10.1021/acs.jmedchem.1c01975

Experimental method

X-RAY DIFFRACTION (2.415 Å)