2024-06-08_00000185
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ligand
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8VZ1
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-409;
X-ray diffraction 1.82Å
Protein #1
243 residues (98% resolved)
Raw Sequence ...
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDAH
Canonical Sequence ...
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDAH
Non polymer #2
A1AHS
InChI=1S/C28H27NO6S/c1-34-22-12-13-23-19(15-22)3-2-14-29(23)36(32,33)25-16-24-26(17-4-8-20(30)9-5-17)27(28(25)35-24)18-6-10-21(31)11-7-18/h4-13,15,24-25,28,30-31H,2-3,14,16H2,1H3/t24-,25+,28+/m0/s1
InChI=1S/C28H27NO6S/c1-34-22-12-13-23-19(15-22)3-2-14-29(23)36(32,33)25-16-24-26(17-4-8-20(30)9-5-17)27(28(25)35-24)18-6-10-21(31)11-7-18/h4-13,15,24-25,28,30-31H,2-3,14,16H2,1H3/t24-,25+,28+/m0/s1
SMILES: COc1ccc2c(c1)CCCN2S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
COc1ccc2c(c1)CCCN2S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
Biounit #1
homo-dimer
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Biounit #2
homo-dimer
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Model
Reference
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