Crystal structure of Estrogen-related Receptor-3 (ERR-gamma) ligand binding domain with DN201000

Summary for 6A6K

DescriptorEstrogen-related receptor gamma, 3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol (3 entities in total)
Functional Keywordssodium iodide symporter (nis), anaplastic thyroid cancer, estrogen-related receptor gamma, radioiodine therapy, transcription
Biological sourceHomo sapiens (Human)
Total number of polymer chains3
Total molecular weight82395.35
Yoon, H.,Kim, J.,Chin, J.,Cho, S.J.,Song, J. (deposition date: 2018-06-28, release date: 2019-04-10)
Primary citation
Kim, J.,Song, J.,Ji, H.D.,Yoo, E.K.,Lee, J.E.,Lee, S.B.,Oh, J.M.,Lee, S.,Hwang, J.S.,Yoon, H.,Kim, D.S.,Lee, S.J.,Jeong, M.,Lee, S.,Kim, K.H.,Choi, H.S.,Lee, S.W.,Park, K.G.,Lee, I.K.,Kim, S.H.,Hwang, H.,Jeon, Y.H.,Chin, J.,Cho, S.J.
Discovery of Potent, Selective, and Orally Bioavailable Estrogen-Related Receptor-gamma Inverse Agonists To Restore the Sodium Iodide Symporter Function in Anaplastic Thyroid Cancer.
J. Med. Chem., 62:1837-1858, 2019
PubMed: 30657313 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b01296
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.26315 0.6% 0.2% 0.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6a6k
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Molmil generated image of 6a6k
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Molmil generated image of 6a6k
rotated about y axis by 90°