2025-08-23_00000020|ligand|9B25

Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with NA98; X-ray diffraction 1.45Å

Protein #1 251 residues (100% resolved)

Raw Sequence ...

AIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTSHDQVHLLE(YCM)AWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDAH

Canonical Sequence ...

AIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDAH

Non polymer #2 A1AIZ

InChI=1S/C32H32F3NO5S/c33-32(34,35)22-7-3-21(4-8-22)31(39)36-17-1-2-18-40-25-12-14-26(15-13-25)41-29-27-16-11-24(38)19-28(27)42-30(29)20-5-9-23(37)10-6-20/h5-6,9-16,19,21-22,37-38H,1-4,7-8,17-18H2,(H,36,39)/t21-,22-

InChI=1S/C32H32F3NO5S/c33-32(34,35)22-7-3-21(4-8-22)31(39)36-17-1-2-18-40-25-12-14-26(15-13-25)41-29-27-16-11-24(38)19-28(27)42-30(29)20-5-9-23(37)10-6-20/h5-6,9-16,19,21-22,37-38H,1-4,7-8,17-18H2,(H,36,39)/t21-,22-

SMILES: c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)OCCCCNC(=O)C5CCC(CC5)C(F)(F)F)O

c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)OCCCCNC(=O)C5CCC(CC5)C(F)(F)F)O

Biounit #1 homo-dimer

Biounit #2 homo-dimer

Reference