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

Summary for 6QMJ

DescriptorKelch-like ECH-associated protein 1, SULFATE ION, CHLORIDE ION, ... (5 entities in total)
Functional Keywordsprotein ubiquitination, oxidative stress, kelch motif, protein binding
Biological sourceMus musculus (Mouse)
Total number of polymer chains1
Total molecular weight35891.48
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 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.9b00279
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.21430 1.3% 0.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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