3RLL
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![BU of 3rll by Molmil](/molmil-images/mine/3rll) | Crystal structure of the T877A androgen receptor ligand binding domain in complex with (S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(4-cyanonaphthalen-1-yloxy)-2-hydroxy-2-methylpropanamide | Descriptor: | (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide, Androgen receptor | Authors: | Bohl, C.E, Duke, C.B, Jones, A, Dalton, J.T, Miller, D.D. | Deposit date: | 2011-04-19 | Release date: | 2011-05-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Unexpected binding orientation of bulky-B-ring anti-androgens and implications for future drug targets. J.Med.Chem., 54, 2011
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5K38
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5K74
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![BU of 5k74 by Molmil](/molmil-images/mine/5k74) | |
5JY3
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![BU of 5jy3 by Molmil](/molmil-images/mine/5jy3) | |
5K3N
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![BU of 5k3n by Molmil](/molmil-images/mine/5k3n) | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 | Descriptor: | (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one, Nuclear receptor ROR-gamma | Authors: | Huang, P, Rastinejad, F, Lu, J. | Deposit date: | 2016-05-19 | Release date: | 2017-05-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.666 Å) | Cite: | Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209 To be published
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5KCW
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![BU of 5kcw by Molmil](/molmil-images/mine/5kcw) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.905 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5KD9
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![BU of 5kd9 by Molmil](/molmil-images/mine/5kd9) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl 4-chlorobenzyl OBHS-N derivative | 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, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5K13
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![BU of 5k13 by Molmil](/molmil-images/mine/5k13) | Crystal structure of the RAR alpha ligand-binding domain in complex with an antagonist | Descriptor: | 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid, Retinoic acid receptor alpha | Authors: | Wang, Y, Stout, S.L. | Deposit date: | 2016-05-17 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Identification of potent and selective retinoic acid receptor gamma (RAR gamma ) antagonists for the treatment of osteoarthritis pain using structure based drug design. Bioorg.Med.Chem.Lett., 26, 2016
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5K3M
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![BU of 5k3m by Molmil](/molmil-images/mine/5k3m) | |
5KCE
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![BU of 5kce by Molmil](/molmil-images/mine/5kce) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl, 2-chlorobenzyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5K6E
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5KCU
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![BU of 5kcu by Molmil](/molmil-images/mine/5kcu) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative | Descriptor: | (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5KCD
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![BU of 5kcd by Molmil](/molmil-images/mine/5kcd) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl Substituted OBHS-N derivative | Descriptor: | (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5KCF
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![BU of 5kcf by Molmil](/molmil-images/mine/5kcf) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-methoxybenzyl OBHS-N derivative | Descriptor: | (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, ... | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-06 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5KCT
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![BU of 5kct by Molmil](/molmil-images/mine/5kct) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-chlorobenzyl OBHS-N derivative | Descriptor: | (1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, (1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, ... | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-06-07 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Full antagonism of the estrogen receptor without a prototypical ligand side chain. Nat. Chem. Biol., 13, 2017
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5KRL
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![BU of 5krl by Molmil](/molmil-images/mine/5krl) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2-chloro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol | Descriptor: | (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KRM
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![BU of 5krm by Molmil](/molmil-images/mine/5krm) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2,5-difluoro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol | Descriptor: | (1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KR9
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![BU of 5kr9 by Molmil](/molmil-images/mine/5kr9) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Coumestrol | Descriptor: | Coumestrol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KRK
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![BU of 5krk by Molmil](/molmil-images/mine/5krk) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 4,4'-((5-bromo-2,3-dihydro-1H-inden-1-ylidene)methylene)diphenol | Descriptor: | 4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.391 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KRJ
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![BU of 5krj by Molmil](/molmil-images/mine/5krj) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an a-naphthyl Substituted OBHS derivative | Descriptor: | Estrogen receptor, NCOA2, naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5L7H
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![BU of 5l7h by Molmil](/molmil-images/mine/5l7h) | MCR IN COMPLEX WITH ligand | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione, Mineralocorticoid receptor, ... | Authors: | Xue, Y, Aagaard, A, Backstrom, S, Edman, K. | Deposit date: | 2016-06-03 | Release date: | 2016-12-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity. ChemMedChem, 12, 2017
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5L7E
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![BU of 5l7e by Molmil](/molmil-images/mine/5l7e) | MCR IN COMPLEX WITH ligand | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | Deposit date: | 2016-06-03 | Release date: | 2016-12-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity. ChemMedChem, 12, 2017
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5KRC
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![BU of 5krc by Molmil](/molmil-images/mine/5krc) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Zearalenone | Descriptor: | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Estrogen receptor, NCOA2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5KRF
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![BU of 5krf by Molmil](/molmil-images/mine/5krf) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Dynamic WAY derivative, 1a | Descriptor: | 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol, Estrogen receptor, KHKILHRLLQDSSS Peptide | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.193 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5L7G
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![BU of 5l7g by Molmil](/molmil-images/mine/5l7g) | MCR IN COMPLEX WITH ligand | Descriptor: | 1,2-ETHANEDIOL, Mineralocorticoid receptor, NCOA1 peptide, ... | Authors: | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | Deposit date: | 2016-06-03 | Release date: | 2016-12-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity. ChemMedChem, 12, 2017
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