Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942.

Summary for 6CHW

DescriptorEstrogen receptor, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, 1,2-ETHANEDIOL, ... (5 entities in total)
Functional Keywordsnuclear hormone receptor, covalent antagonist, activating mutation, breast cancer, nuclear protein, nuclear protein-antagonist complex, nuclear protein/antagonist
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight28796.94
Larsen, N.A. (deposition date: 2018-02-23, release date: 2018-03-21, Last modification date: 2020-02-26)
Primary citation
Puyang, X.,Furman, C.,Zheng, G.Z.,Wu, Z.J.,Banka, D.,Aithal, K.,Agoulnik, S.,Bolduc, D.M.,Buonamici, S.,Caleb, B.,Das, S.,Eckley, S.,Fekkes, P.,Hao, M.H.,Hart, A.,Houtman, R.,Irwin, S.,Joshi, J.J.,Karr, C.,Kim, A.,Kumar, N.,Kumar, P.,Kuznetsov, G.,Lai, W.G.,Larsen, N.,Mackenzie, C.,Martin, L.A.,Melchers, D.,Moriarty, A.,Nguyen, T.V.,Norris, J.,O'Shea, M.,Pancholi, S.,Prajapati, S.,Rajagopalan, S.,Reynolds, D.J.,Rimkunas, V.,Rioux, N.,Ribas, R.,Siu, A.,Sivakumar, S.,Subramanian, V.,Thomas, M.,Vaillancourt, F.H.,Wang, J.,Wardell, S.,Wick, M.J.,Yao, S.,Yu, L.,Warmuth, M.,Smith, P.G.,Zhu, P.,Korpal, M.
Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8:1176-1193, 2018
PubMed: 29991605 (PDB entries with the same primary citation)
DOI: 10.1158/2159-8290.CD-17-1229
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2575 1.2% 5.9% 8.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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