8ALV
 
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1076403) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-08-01 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8AI0
 | | Small molecular stabilizer for ERalpha and 14-3-3sigma (1080268) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | Deposit date: | 2022-07-25 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8VYT
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-411 | | Descriptor: | 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol, Estrogen receptor | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-09 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7RS8
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-16 | | Descriptor: | (1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-11 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5W9D
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8BYF
 | | fragment-linked stabilizer for ERa - 14-3-3 interaction (1047455) | | Descriptor: | 14-3-3 protein sigma, PHE-PRO-ALA-TPO-VAL, ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-chloranylphenoxy)-2-methyl-propanamide | | Authors: | Visser, E.J, Sijbesma, E, Ottmann, C. | | Deposit date: | 2022-12-12 | | Release date: | 2023-08-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6CBZ
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3CBO
 | | SET7/9-ER-AdoHcy complex | | Descriptor: | BETA-MERCAPTOETHANOL, Estrogen receptor, GLYCEROL, ... | | Authors: | Cheng, X, Jia, D. | | Deposit date: | 2008-02-22 | | Release date: | 2008-05-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Regulation of estrogen receptor alpha by the SET7 lysine methyltransferase.
Mol.Cell, 30, 2008
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7RS0
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-18 | | Descriptor: | (1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-(4-propoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-10 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7QVJ
 | | ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
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7UJ7
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8W03
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-1154 | | Descriptor: | (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-13 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6CHZ
 | | Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor | | Authors: | Larsen, N.A. | | Deposit date: | 2018-02-23 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
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8VYX
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-410 | | Descriptor: | 4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol, Estrogen receptor | | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2024-02-09 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7RS9
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-25 | | Descriptor: | (1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-11 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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8DUK
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(methylamino)ethoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | | Descriptor: | Estrogen receptor, [(1'R)-6'-hydroxy-1'-{4-[2-(methylamino)ethoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | | Authors: | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | | Deposit date: | 2022-07-27 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-(2-(methylamino)ethoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone
To Be Published
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8BZB
 | | co-soak stabilizers for ERa - 14-3-3 interaction (884_AZ275) | | Descriptor: | 14-3-3 protein sigma, 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide, 4-ethoxy-1-benzothiophene-2-carboximidamide, ... | | Authors: | Visser, E.J, Sijbesma, E, Ottmann, C. | | Deposit date: | 2022-12-14 | | Release date: | 2023-08-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7UJY
 | | Estrogen receptor alpha ligand binding domain Y537S mutant in complex with a methylated lasofoxifene derivative that enhances estrogen receptor alpha nuclear resonance time | | Descriptor: | (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol, Estrogen receptor | | Authors: | Hosfield, D.J, Greene, G.L, Fanning, S.W. | | Deposit date: | 2022-03-31 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Stereospecific lasofoxifene derivatives reveal the interplay between estrogen receptor alpha stability and antagonistic activity in ESR1 mutant breast cancer cells.
Elife, 11, 2022
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7UJF
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Methylated Lasofoxifene Derivative with Selective Estrogen Receptor Degrader Properties | | Descriptor: | (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol, Estrogen receptor | | Authors: | Hosfield, D.J, Greene, G.L, Fanning, S.W. | | Deposit date: | 2022-03-30 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Stereospecific lasofoxifene derivatives reveal the interplay between estrogen receptor alpha stability and antagonistic activity in ESR1 mutant breast cancer cells.
Elife, 11, 2022
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8BYG
 | | fragment-linked stabilizer for ERa - 14-3-3 interaction (1047648) | | Descriptor: | 14-3-3 protein sigma, ERalpha peptide, ~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide | | Authors: | Visser, E.J, Sijbesma, E, Ottmann, C. | | Deposit date: | 2022-12-12 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6HKB
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 3 | | Descriptor: | (1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol, 14-3-3 protein sigma, Estrogen receptor, ... | | Authors: | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | Deposit date: | 2018-09-06 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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7B9M
 | | Cys-45-tethered stabilizer 3 of 14-3-3(sigma)/ERa PPI | | Descriptor: | 14-3-3 protein sigma, 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide, Estrogen receptor, ... | | Authors: | Sijbesma, E, Ottmann, C. | | Deposit date: | 2020-12-14 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Exploration of a 14-3-3 PPI Pocket by Covalent Fragments as Stabilizers.
Acs Med.Chem.Lett., 12, 2021
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8DUC
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(1-ethylpyrrolidin-3-yl)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | | Descriptor: | Estrogen receptor, [(1'R)-1'-(4-{[(3R)-1-ethylpyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | | Authors: | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | | Deposit date: | 2022-07-27 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
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8DV8
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (6'-hydroxy-1'-(4-((2-(1-propylpyrrolidin-3-yl)ethyl)thio)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | | Descriptor: | Estrogen receptor, {(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone | | Authors: | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | | Deposit date: | 2022-07-28 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
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1XP6
 | | HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 16 | | Descriptor: | (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL, Estrogen receptor | | Authors: | Fitzgerald, P.M.D, Sharma, N. | | Deposit date: | 2004-10-08 | | Release date: | 2004-12-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Estrogen receptor ligands. Part 9: Dihydrobenzoxathiin SERAMs with alkyl substituted pyrrolidine side chains and linkers.
Bioorg.Med.Chem.Lett., 15, 2005
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