6DFN

Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa

Summary for 6DFN

DescriptorEstrogen receptor, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, NICKEL (II) ION, ... (6 entities in total)
Functional Keywordsera, antagonist, inverse agonist, receptor, breast cancer, degrader, ligand, estrogen receptor, nuclear protein
Biological sourceHomo sapiens (Human)
Total number of polymer chains4
Total molecular weight131060.32
Authors
Kiefer, J.R.,Vinogradova, M.,Liang, J.,Zhang, B.,Ortwine, D.F.,Nettles, K.W.,Nwachukwu, J.C. (deposition date: 2018-05-15, release date: 2019-02-20, Last modification date: 2019-03-06)
Primary citation
Zhang, B.,Kiefer, J.R.,Blake, R.A.,Chang, J.H.,Hartman, S.,Ingalla, E.R.,Kleinheinz, T.,Mody, V.,Nannini, M.,Ortwine, D.F.,Ran, Y.,Sambrone, A.,Sampath, D.,Vinogradova, M.,Zhong, Y.,Nwachukwu, J.C.,Nettles, K.W.,Lai, T.,Liao, J.,Zheng, X.,Chen, H.,Wang, X.,Liang, J.
Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29:905-911, 2019
PubMed: 30732944 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2019.01.036
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.1 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2692 0.3% 1.7% 25.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 6dfn
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Molmil generated image of 6dfn
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Molmil generated image of 6dfn
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More Biological unit images

Molmil generated image of 6dfn
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Molmil generated image of 6dfn
rotated about x axis by 90°
Molmil generated image of 6dfn
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (6dfn.pdb1.gz [152.87 KB])
Coordinate files for Biological unit (6dfn.pdb2.gz [151.01 KB])