5X8W
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![BU of 5x8w by Molmil](/molmil-images/mine/5x8w) | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain. | Descriptor: | Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | Authors: | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | Deposit date: | 2017-03-03 | Release date: | 2017-06-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment Genes Cells, 22, 2017
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5XUQ
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![BU of 5xuq by Molmil](/molmil-images/mine/5xuq) | Crystal structure of VDR-LBD complexed with an antagonist, 2-methylidene-19,26,27-trinor-22-(S)-butyl-1-hydroxy-25-oxo-25-(1H-pyrrol-2-yl)- vitamin D3 | Descriptor: | (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | Authors: | Kato, A, Itoh, T, Yamamoto, K. | Deposit date: | 2017-06-24 | Release date: | 2018-06-27 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of Potent Vitamin D Receptor Antagonist To Be Published
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6A5Z
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![BU of 6a5z by Molmil](/molmil-images/mine/6a5z) | Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC180 and 9cRA and SRC1 | Descriptor: | (9cis)-retinoic acid, 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid, Bile acid receptor, ... | Authors: | Wang, N, Liu, J. | Deposit date: | 2018-06-25 | Release date: | 2018-10-10 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding J. Biol. Chem., 293, 2018
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5ZWF
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![BU of 5zwf by Molmil](/molmil-images/mine/5zwf) | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a enone with a beta methyl group via conjugate addition reaction | Descriptor: | (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-05-15 | Release date: | 2018-07-18 | Last modified: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands J. Med. Chem., 61, 2018
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4N5G
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![BU of 4n5g by Molmil](/molmil-images/mine/4n5g) | Crystal Structure of RXRa LBD complexed with a synthetic modulator K8012 | Descriptor: | 5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole, Retinoic acid receptor RXR-alpha | Authors: | Aleshin, A.E, Su, Y, Zhang, X, Liddington, R.C. | Deposit date: | 2013-10-09 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Sulindac-Derived RXR alpha Modulators Inhibit Cancer Cell Growth by Binding to a Novel Site. Chem.Biol., 21, 2014
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4OEY
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![BU of 4oey by Molmil](/molmil-images/mine/4oey) | Crystal structure of AR-LBD bound with co-regulator peptide | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, SULFATE ION, ... | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-14 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OH6
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![BU of 4oh6 by Molmil](/molmil-images/mine/4oh6) | Crystal structure of T877A-AR-LBD bound with co-regulator peptide | Descriptor: | Androgen receptor, HYDROXYFLUTAMIDE, Protein BUD31 homolog, ... | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-17 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.56 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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6A22
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![BU of 6a22 by Molmil](/molmil-images/mine/6a22) | Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T. | Descriptor: | 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | Authors: | Noguchi, M, Nomura, A, Doi, S, Yamaguchi, K, Adachi, T. | Deposit date: | 2018-06-08 | Release date: | 2018-12-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Ternary crystal structure of human ROR gamma ligand-binding-domain, an inhibitor and corepressor peptide provides a new insight into corepressor interaction Sci Rep, 8, 2018
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4OKB
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![BU of 4okb by Molmil](/molmil-images/mine/4okb) | Crystal structure of W741L-AR-LBD bound with co-regulator peptide | Descriptor: | Androgen receptor, Protein BUD31 homolog, R-BICALUTAMIDE, ... | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-22 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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5ZWE
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![BU of 5zwe by Molmil](/molmil-images/mine/5zwe) | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a vinyl ketone group via conjugate addition reaction | Descriptor: | (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-05-15 | Release date: | 2018-07-18 | Last modified: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands J. Med. Chem., 61, 2018
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6A60
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![BU of 6a60 by Molmil](/molmil-images/mine/6a60) | Crystal structure of human FXR/RXR-LBD heterodimer bound to GW4064 and 9cRA and SRC1 | Descriptor: | (9cis)-retinoic acid, 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid, Bile acid receptor, ... | Authors: | Wang, N, Liu, J. | Deposit date: | 2018-06-25 | Release date: | 2018-10-10 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding J. Biol. Chem., 293, 2018
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4NIE
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4P6X
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![BU of 4p6x by Molmil](/molmil-images/mine/4p6x) | Crystal Structure of cortisol-bound glucocorticoid receptor ligand binding domain | Descriptor: | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione, Glucocorticoid receptor, Nuclear receptor coactivator 2 | Authors: | He, Y, Zhou, X.E, Tolbert, W.D, Powell, K, Melcher, K, Xu, H.E. | Deposit date: | 2014-03-25 | Release date: | 2014-04-16 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures and mechanism for the design of highly potent glucocorticoids. Cell Res., 24, 2014
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5ACC
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![BU of 5acc by Molmil](/molmil-images/mine/5acc) | A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models | Descriptor: | (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID, ESTROGEN RECEPTOR | Authors: | Norman, R.A, Weir, H.M, Bradbury, R.H, Lawson, M, Rabow, A.A, Buttar, D, Callis, R.J, Curwen, J.O, de Almeida, C, Ballard, P, Hulse, M, Donald, C.S, Feron, L.J.L, Gingell, H, Karoutchi, G, MacFaul, P, Moss, T, Pearson, S.E, Tonge, M, Davies, G, Walker, G.E, Wilson, Z, Rowlinson, R, Powell, S, Hemsley, P, Linney, E, Campbell, H, Ghazoui, Z, Sadler, C, Richmond, G, Pazolli, E, Mazzola, A.M, DCruz, C, De Savi, C. | Deposit date: | 2015-08-15 | Release date: | 2015-12-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist. J.Med.Chem., 58, 2015
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5AAU
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![BU of 5aau by Molmil](/molmil-images/mine/5aau) | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | Descriptor: | 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid, ESTROGEN RECEPTOR | Authors: | Norman, R.A, Bradbury, R.H, de Almeida, C, Andrews, D.M, Ballard, P, Buttar, D, Callis, R.J, Currie, G.S, Curwen, J.O, Davies, C.D, de Savi, C, Donald, C.S, Feron, L.J.L, Glossop, S.C, Hayter, B.R, Karoutchi, G, Lamont, S.G, MacFaul, P, Moss, T, Pearson, S.E, Rabow, A.A, Tonge, M, Walker, G.E, Weir, H.M, Wilson, Z. | Deposit date: | 2015-07-28 | Release date: | 2015-10-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist. J.Med.Chem., 58, 2015
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5A86
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![BU of 5a86 by Molmil](/molmil-images/mine/5a86) | Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist | Descriptor: | 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide, NUCLEAR RECEPTOR COACTIVATOR 1, NUCLEAR RECEPTOR SUBFAMILY 1 GROUP I MEMBER 2 | Authors: | Xue, Y, Oster, L. | Deposit date: | 2015-07-13 | Release date: | 2015-10-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity. J.Med.Chem., 58, 2015
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5AYG
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![BU of 5ayg by Molmil](/molmil-images/mine/5ayg) | Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g | Descriptor: | 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide, Nuclear receptor ROR-gamma | Authors: | Noguchi, M, Doi, S, Nomura, A, Kikuwaka, M, Murase, K, Hirata, K, Kamada, M, Adachi, T. | Deposit date: | 2015-08-20 | Release date: | 2016-03-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious ROR gamma Inhibitor Acs Med.Chem.Lett., 7, 2016
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5AWK
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![BU of 5awk by Molmil](/molmil-images/mine/5awk) | Crystal structure of VDR-LBD/partial agonist complex: 22S-ethyl analogue | Descriptor: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor,Vitamin D3 receptor | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | Deposit date: | 2015-07-04 | Release date: | 2015-11-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Fine tuning of agonistic/antagonistic activity for vitamin D receptor by 22-alkyl chain length of ligands: 22S-Hexyl compound unexpectedly restored agonistic activity. Bioorg.Med.Chem., 23, 2015
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5APK
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![BU of 5apk by Molmil](/molmil-images/mine/5apk) | Ligand complex of RORg LBD | Descriptor: | 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE, NUCLEAR RECEPTOR ROR-GAMMA | Authors: | Xue, Y, Aagaard, A, Narjes, F. | Deposit date: | 2015-09-16 | Release date: | 2015-11-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma. ChemMedChem, 11, 2016
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5APH
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![BU of 5aph by Molmil](/molmil-images/mine/5aph) | Ligand complex of RORg LBD | Descriptor: | DIMETHYL SULFOXIDE, N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE, NUCLEAR RECEPTOR COACTIVATOR 2, ... | Authors: | Xue, Y, Aagaard, A, Narjes, F. | Deposit date: | 2015-09-16 | Release date: | 2015-11-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma. ChemMedChem, 11, 2016
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5C4O
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![BU of 5c4o by Molmil](/molmil-images/mine/5c4o) | |
5C4T
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![BU of 5c4t by Molmil](/molmil-images/mine/5c4t) | |
5C4U
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![BU of 5c4u by Molmil](/molmil-images/mine/5c4u) | |
5CJ6
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![BU of 5cj6 by Molmil](/molmil-images/mine/5cj6) | Crystal Structure of a Selective Androgen Receptor Modulator Bound to the Ligand Binding Domain of the Human Androgen Receptor | Descriptor: | 2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile, Androgen receptor, small peptide | Authors: | Luz, J.G, Saeed, A, Wang, Y. | Deposit date: | 2015-07-14 | Release date: | 2016-01-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | 2-Chloro-4-[[(1R,2R)-2-hydroxy-2-methyl-cyclopentyl]amino]-3-methyl-benzonitrile: A Transdermal Selective Androgen Receptor Modulator (SARM) for Muscle Atrophy. J.Med.Chem., 59, 2016
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5C4S
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![BU of 5c4s by Molmil](/molmil-images/mine/5c4s) | |