2QAB
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![BU of 2qab by Molmil](/molmil-images/mine/2qab) | Crystal Structure of Estrogen Receptor Alpha Ligand Binding Domain Mutant 537S Complexed with an Ethyl Indazole Compound | Descriptor: | 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL, Estrogen receptor, nuclear receptor coactivator 2 | Authors: | Nettles, K.W, Bruning, J.B, Nowak, J, Sharma, S.K, Hahm, J.B, Shi, Y, Kulp, K, Hochberg, R.B, Zhou, H, Katzenellenbogen, J.A, Katzenellenbogen, B.S, Kim, Y, Joachmiak, A, Greene, G.L. | Deposit date: | 2007-06-14 | Release date: | 2008-03-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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2QA6
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![BU of 2qa6 by Molmil](/molmil-images/mine/2qa6) | Crystal Structure of Estrogen Receptor Alpha mutant 537S Complexed with 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol | Descriptor: | 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL, Estrogen receptor, nuclear receptor coactivator 2 | Authors: | Nettles, K.W, Bruning, J.B, Nowak, J, Sharma, S.K, Hahm, J.B, Shi, Y, Kulp, K, Hochberg, R.B, Zhou, H, Katzenellenbogen, J.A, Katzenellenbogen, B.S, Kim, Y, Joachmiak, A, Greene, G.L. | Deposit date: | 2007-06-14 | Release date: | 2008-03-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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2QH6
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![BU of 2qh6 by Molmil](/molmil-images/mine/2qh6) | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic diarylethylene Compound | Descriptor: | DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nettles, K.W, Bruning, J.B, Nowak, J, Sharma, S.K, Hahm, J.B, Shi, Y, Kulp, K, Hochberg, R.B, Zhou, H, Katzenellenbogen, J.A, Katzenellenbogen, B.S, Kim, Y, Joachmiak, A, Greene, G.L. | Deposit date: | 2007-06-29 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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2QXM
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![BU of 2qxm by Molmil](/molmil-images/mine/2qxm) | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to Burned Meat Compound PhIP | Descriptor: | 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nettles, K.W, Bruning, J.B, Gil, G, Nowak, J, Sharma, S.K, Hahm, J.B, Shi, Y, Kulp, K, Hochberg, R.B, Zhou, H, Katzenellenbogen, J.A, Katzenellenbogen, B.S, Kim, Y, Joachmiak, A, Greene, G.L. | Deposit date: | 2007-08-12 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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2QGT
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![BU of 2qgt by Molmil](/molmil-images/mine/2qgt) | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed to an Ether Estradiol Compound | Descriptor: | (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nettles, K.W, Bruning, J.B, Nowak, J, Sharma, S.K, Hahm, J.B, Shi, Y, Kulp, K, Hochberg, R.B, Zhou, H, Katzenellenbogen, J.A, Katzenellenbogen, B.S, Kim, Y, Joachmiak, A, Greene, G.L. | Deposit date: | 2007-06-29 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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2QSE
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2QA8
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![BU of 2qa8 by Molmil](/molmil-images/mine/2qa8) | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Mutant 537S Complexed with Genistein | Descriptor: | Estrogen receptor, GENISTEIN, nuclear receptor coactivator 2 | Authors: | Nettles, K.W, Bruning, J.B, Nowak, J, Sharma, S.K, Hahm, J.B, Shi, Y, Kulp, K, Hochberg, R.B, Zhou, H, Katzenellenbogen, J.A, Katzenellenbogen, B.S, Kim, Y, Joachmiak, A, Greene, G.L. | Deposit date: | 2007-06-14 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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2QGW
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![BU of 2qgw by Molmil](/molmil-images/mine/2qgw) | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with a Chloro-Indazole Compound | Descriptor: | 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nettles, K.W, Bruning, J.B, Nowak, J, Sharma, S.K, Hahm, J.B, Shi, Y, Kulp, K, Hochberg, R.B, Zhou, H, Katzenellenbogen, J.A, Katzenellenbogen, B.S, Kim, Y, Joachmiak, A, Greene, G.L. | Deposit date: | 2007-06-29 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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2QR9
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![BU of 2qr9 by Molmil](/molmil-images/mine/2qr9) | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic Derivative Compound | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate | Authors: | Nettles, K.W, Bruning, J.B. | Deposit date: | 2007-07-27 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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4H3B
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![BU of 4h3b by Molmil](/molmil-images/mine/4h3b) | Crystal Structure of JNK3 in Complex with SAB Peptide | Descriptor: | Mitogen-activated protein kinase 10, SH3 domain-binding protein 5 | Authors: | Nwachukwu, J.C, Laughlin, J.D, Figuera-Losada, M, Cherry, L, Nettles, K.W, LoGrasso, P.V. | Deposit date: | 2012-09-13 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structural Mechanisms of Allostery and Autoinhibition in JNK Family Kinases. Structure, 20, 2012
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6DFN
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![BU of 6dfn by Molmil](/molmil-images/mine/6dfn) | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-15 | Release date: | 2019-02-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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, 2019
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4ZNH
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![BU of 4znh by Molmil](/molmil-images/mine/4znh) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Fluoro-substituted OBHS derivative | Descriptor: | 2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate, Estrogen receptor, Nuclear receptor-interacting peptide | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-05-04 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.933 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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4ZNT
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![BU of 4znt by Molmil](/molmil-images/mine/4znt) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 3-Bromo-substituted OBHS derivative | Descriptor: | 3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate, Estrogen receptor, Nuclear receptor-interacting peptide | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-05-05 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.903 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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4PP6
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![BU of 4pp6 by Molmil](/molmil-images/mine/4pp6) | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Resveratrol | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, RESVERATROL | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Parent, A.A, Hughes, T.S, Pollock, J.A, Gjyshi, O, Cavett, V, Nowak, J, Garcia-Ordonez, R.D, Houtman, R, Griffin, P.R, Kojetin, D.J, Katzenellenbogen, J.A, Conkright, M.D, Nettles, K.W. | Deposit date: | 2014-02-26 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.201 Å) | Cite: | Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network. Elife, 3, 2014
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4PPS
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![BU of 4pps by Molmil](/molmil-images/mine/4pps) | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with an A-CD ring estrogen derivative | Descriptor: | (1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Parent, A.A, Hughes, T.S, Pollock, J.A, Gjyshi, O, Cavett, V, Nowak, J, Garcia-Ordonez, R.D, Houtman, R, Griffin, P.R, Kojetin, D.J, Katzenellenbogen, J.A, Conkright, M.D, Nettles, K.W. | Deposit date: | 2014-02-27 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.929 Å) | Cite: | Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network. Elife, 3, 2014
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4PPP
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![BU of 4ppp by Molmil](/molmil-images/mine/4ppp) | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Fluoro-Resveratrol | Descriptor: | 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Parent, A.A, Hughes, T.S, Pollock, J.A, Gjyshi, O, Cavett, V, Nowak, J, Garcia-Ordonez, R.D, Houtman, R, Griffin, P.R, Kojetin, D.J, Katzenellenbogen, J.A, Conkright, M.D, Nettles, K.W. | Deposit date: | 2014-02-27 | Release date: | 2014-05-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.686 Å) | Cite: | Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network. Elife, 3, 2014
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8EV1
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![BU of 8ev1 by Molmil](/molmil-images/mine/8ev1) | Dual Modulators | Descriptor: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, Estrogen Receptor, ... | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | Deposit date: | 2022-10-19 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors. Eur.J.Med.Chem., 246, 2022
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8EV2
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![BU of 8ev2 by Molmil](/molmil-images/mine/8ev2) | Dual Modulators | Descriptor: | (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, Estrogen receptor, ... | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | Deposit date: | 2022-10-19 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors. Eur.J.Med.Chem., 246, 2022
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6DF6
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![BU of 6df6 by Molmil](/molmil-images/mine/6df6) | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | Descriptor: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | Deposit date: | 2018-05-14 | Release date: | 2019-02-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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, 2019
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3OS8
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![BU of 3os8 by Molmil](/molmil-images/mine/3os8) | Estrogen Receptor | Descriptor: | 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor | Authors: | Bruning, J, Parent, A.A, Gil, G, Zhao, M, Nowak, J, Pace, M.C, Smith, C.L, Afonine, P.V, Adams, P.D, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2010-09-08 | Release date: | 2010-11-10 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (2.031 Å) | Cite: | Coupling of receptor conformation and ligand orientation determine graded activity. Nat.Chem.Biol., 6, 2010
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3OSA
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![BU of 3osa by Molmil](/molmil-images/mine/3osa) | Estrogen Receptor | Descriptor: | 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor | Authors: | Bruning, J, Parent, A.A, Gil, G, Zhao, M, Nowak, J, Pace, M.C, Smith, C.L, Afonine, P.V, Adams, P.D, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2010-09-08 | Release date: | 2010-11-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.296 Å) | Cite: | Coupling of receptor conformation and ligand orientation determine graded activity. Nat.Chem.Biol., 6, 2010
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3OS9
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![BU of 3os9 by Molmil](/molmil-images/mine/3os9) | Estrogen Receptor | Descriptor: | 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor | Authors: | Bruning, J, Parent, A.A, Gil, G, Zhao, M, Nowak, J, Pace, M.C, Smith, C.L, Afonine, P.V, Adams, P.D, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2010-09-08 | Release date: | 2010-11-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Coupling of receptor conformation and ligand orientation determine graded activity. Nat.Chem.Biol., 6, 2010
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1L2J
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![BU of 1l2j by Molmil](/molmil-images/mine/1l2j) | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol | Descriptor: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, ESTROGEN RECEPTOR BETA | Authors: | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | Deposit date: | 2002-02-21 | Release date: | 2002-05-01 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism. Nat.Struct.Biol., 9, 2002
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1L2I
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![BU of 1l2i by Molmil](/molmil-images/mine/1l2i) | Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide | Descriptor: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, CHLORIDE ION, ESTROGEN RECEPTOR, ... | Authors: | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | Deposit date: | 2002-02-21 | Release date: | 2002-05-01 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism. Nat.Struct.Biol., 9, 2002
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3SZX
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![BU of 3szx by Molmil](/molmil-images/mine/3szx) | Crystal Structure of the Triplet Repeat in Myotonic Dystrophy Reveals Heterogeneous 1x1 Nucleotide UU Internal Loop Conformations | Descriptor: | RNA (5'-R(P*UP*UP*GP*GP*GP*CP*CP*UP*GP*CP*UP*GP*CP*UP*GP*GP*UP*CP*C)-3') | Authors: | Kumar, A, Park, H, Pengfei, F, Parkesh, R, Guo, M, Nettles, K.W, Disney, M.D. | Deposit date: | 2011-07-19 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.204 Å) | Cite: | Crystal Structure of the Triplet Repeat in Myotonic Dystrophy Reveals Heterogeneous 1x1 Nucleotide UU Internal Loop Conformations Biochemistry, 50, 2011
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