2025-08-23_00000021
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ligand
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9B2B
Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Complete Estrogen Receptor Antagonists that Favors Tetramer Formation;
X-ray diffraction 2.08Å
Protein #1
255 residues (90% resolved)
Raw Sequence ...
MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS
Canonical Sequence ...
MSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLHAPTS
Non polymer #2
A1AI0
InChI=1S/C31H35ClF2N2O2/c32-30-23(7-5-10-29(30)37)19-36(22-31(15-3-4-16-31)27-8-1-2-9-28(27)34)24-11-13-25(14-12-24)38-26-20-35(21-26)18-6-17-33/h1-2,5,7-14,26,37H,3-4,6,15-22H2
InChI=1S/C31H35ClF2N2O2/c32-30-23(7-5-10-29(30)37)19-36(22-31(15-3-4-16-31)27-8-1-2-9-28(27)34)24-11-13-25(14-12-24)38-26-20-35(21-26)18-6-17-33/h1-2,5,7-14,26,37H,3-4,6,15-22H2
SMILES: c1ccc(c(c1)C2(CCCC2)CN(Cc3cccc(c3Cl)O)c4ccc(cc4)OC5CN(C5)CCCF)F
c1ccc(c(c1)C2(CCCC2)CN(Cc3cccc(c3Cl)O)c4ccc(cc4)OC5CN(C5)CCCF)F
Biounit #1
homo-dimer
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Biounit #2
homo-dimer
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Model
Reference
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