6QMK

Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction

Summary for 6QMK

• Entry DOI: 10.2210/pdb6qmk/pdb
• Descriptor: Kelch-like ECH-associated protein 1, CHLORIDE ION, (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid, ... (4 entities in total)
• Functional Keywords: protein ubiquitination, oxidative stress, kelch motif, protein binding
• Biological source: Mus musculus (House mouse)
• Total number of polymer chains: 1
• Total formula weight: 35823.42

Authors

Davies, T.G. (deposition date: 2019-02-07, release date: 2019-04-24, Last modification date: 2019-05-22)

• Primary citation: Heightman, T.D.,Callahan, J.F.,Chiarparin, E.,Coyle, J.E.,Griffiths-Jones, C.,Lakdawala, A.S.,McMenamin, R.,Mortenson, P.N.,Norton, D.,Peakman, T.M.,Rich, S.J.,Richardson, C.,Rumsey, W.L.,Sanchez, Y.,Saxty, G.,Willems, H.M.G.,Wolfe 3rd, L.,Woolford, A.J.,Wu, Z.,Yan, H.,Kerns, J.K.,Davies, T.G.; Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.; J.Med.Chem., 62:4683-4702, 2019; PubMed: 30973731; DOI: 10.1021/acs.jmedchem.9b00279

Experimental method

X-RAY DIFFRACTION (1.72 Å)