3DCU
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![BU of 3dcu by Molmil](/molmil-images/mine/3dcu) | FXR with SRC1 and GSK8062 | Descriptor: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1 | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2008-06-04 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064. Bioorg.Med.Chem.Lett., 18, 2008
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3HC5
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![BU of 3hc5 by Molmil](/molmil-images/mine/3hc5) | FXR with SRC1 and GSK826 | Descriptor: | 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2009-05-05 | Release date: | 2009-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | FXR agonist activity of conformationally constrained analogs of GW 4064. Bioorg.Med.Chem.Lett., 19, 2009
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3HC6
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![BU of 3hc6 by Molmil](/molmil-images/mine/3hc6) | FXR with SRC1 and GSK088 | Descriptor: | 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2009-05-05 | Release date: | 2009-07-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | FXR agonist activity of conformationally constrained analogs of GW 4064. Bioorg.Med.Chem.Lett., 19, 2009
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3FF6
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![BU of 3ff6 by Molmil](/molmil-images/mine/3ff6) | Human ACC2 CT domain with CP-640186 | Descriptor: | (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIPERIDINE, Acetyl-CoA carboxylase 2 | Authors: | Williams, S.P, Madauss, K.P, Burkhart, W.A. | Deposit date: | 2008-12-02 | Release date: | 2009-05-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | The human ACC2 CT-domain C-terminus is required for full functionality and has a novel twist. Acta Crystallogr.,Sect.D, 65, 2009
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3DT3
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![BU of 3dt3 by Molmil](/molmil-images/mine/3dt3) | Human Estrogen receptor alpha LBD with GW368 | Descriptor: | 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol, Estrogen receptor | Authors: | Williams, S.P, Miller, A.B. | Deposit date: | 2008-07-14 | Release date: | 2008-09-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Synthesis of 3-alkyl naphthalenes as novel estrogen receptor ligands. Bioorg.Med.Chem.Lett., 18, 2008
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3DCT
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![BU of 3dct by Molmil](/molmil-images/mine/3dct) | FXR with SRC1 and GW4064 | Descriptor: | 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1 | Authors: | Williams, S.P, Madauss, K.P. | Deposit date: | 2008-06-04 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064. Bioorg.Med.Chem.Lett., 18, 2008
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7T0O
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![BU of 7t0o by Molmil](/molmil-images/mine/7t0o) | |
1YOW
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![BU of 1yow by Molmil](/molmil-images/mine/1yow) | human Steroidogenic Factor 1 LBD with bound Co-factor Peptide | Descriptor: | PHOSPHATIDYL ETHANOL, Steroidogenic factor 1, TIF2 peptide | Authors: | Krylova, I.N, Sablin, E.P, Xu, R.X, Waitt, G.M, Juzumiene, D, Williams, J.D, Ingraham, H.A, Willson, T.M, Williams, S.P, Montana, V, Madauss, K.P, Moore, J, Bynum, J.M, Lebedeva, L, MacKay, J.A, Suzawa, M, Guy, R.K, Thornton, J.W. | Deposit date: | 2005-01-28 | Release date: | 2005-05-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1 Cell(Cambridge,Mass.), 120, 2005
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1YOK
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![BU of 1yok by Molmil](/molmil-images/mine/1yok) | crystal structure of human LRH-1 bound with TIF-2 peptide and phosphatidylglycerol | Descriptor: | (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, Nuclear receptor coactivator 2, Orphan nuclear receptor NR5A2 | Authors: | Krylova, I.N, Sablin, E.P, Moore, J, Xu, R.X, Waitt, G.M, MacKay, J.A, Juzumiene, D, Bynum, J.M, Madauss, K, Montana, V, Lebedeva, L, Suzawa, M, Williams, J.D, Williams, S.P, Guy, R.K, Thornton, J.W, Fletterick, R.J, Willson, T.M, Ingraham, H.A. | Deposit date: | 2005-01-27 | Release date: | 2005-07-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1. Cell(Cambridge,Mass.), 120, 2005
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4YQG
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![BU of 4yqg by Molmil](/molmil-images/mine/4yqg) | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | Descriptor: | 4-amino-N-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Elkins, P.A, Bonnette, W.G, Williams, S.P, Stuckey, J.A. | Deposit date: | 2015-03-13 | Release date: | 2016-03-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.858 Å) | Cite: | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds To Be Published
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8UHO
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![BU of 8uho by Molmil](/molmil-images/mine/8uho) | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide | Authors: | Concha, N.O, Williams, S.P. | Deposit date: | 2023-10-09 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement. Bioorg.Med.Chem., 100, 2024
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8UIA
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![BU of 8uia by Molmil](/molmil-images/mine/8uia) | |
8UIF
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![BU of 8uif by Molmil](/molmil-images/mine/8uif) | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide | Authors: | Concha, N.O, Williams, S.P. | Deposit date: | 2023-10-10 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement. Bioorg.Med.Chem., 100, 2024
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1A28
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![BU of 1a28 by Molmil](/molmil-images/mine/1a28) | |
1SR7
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![BU of 1sr7 by Molmil](/molmil-images/mine/1sr7) | Progesterone Receptor Hormone Binding Domain with Bound Mometasone Furoate | Descriptor: | GLYCEROL, MOMETASONE FUROATE, Progesterone receptor, ... | Authors: | Madauss, K.P, Deng, S.-J, Austin, R.J, Lambert, M.H, McLay, I, Pritchard, J, Short, S.A, Stewart, E.L, Uings, I.J, Williams, S.P. | Deposit date: | 2004-03-22 | Release date: | 2004-06-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes J.Med.Chem., 47, 2004
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2OVM
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![BU of 2ovm by Molmil](/molmil-images/mine/2ovm) | Progesterone Receptor with Bound Asoprisnil and a Peptide from the Co-Repressor NCoR | Descriptor: | 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME, NCoR, Progesterone receptor | Authors: | Madauss, K.P, Deng, S.-J, Short, S.A, Stewart, E.L, Williams, S.P. | Deposit date: | 2007-02-14 | Release date: | 2007-03-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A structural and in vitro characterization of asoprisnil: a selective progesterone receptor modulator. Mol.Endocrinol., 21, 2007
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2OVH
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![BU of 2ovh by Molmil](/molmil-images/mine/2ovh) | Progesterone Receptor with Bound Asoprisnil and a Peptide from the Co-Repressor SMRT | Descriptor: | 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME, Progesterone receptor, SMRT peptide | Authors: | Madauss, K.P, Deng, S.-J, Short, S.A, Stewart, E.L, Williams, S.P. | Deposit date: | 2007-02-13 | Release date: | 2007-03-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A structural and in vitro characterization of asoprisnil: a selective progesterone receptor modulator. Mol.Endocrinol., 21, 2007
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2AA2
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![BU of 2aa2 by Molmil](/molmil-images/mine/2aa2) | Mineralocorticoid Receptor with Bound Aldosterone | Descriptor: | ALDOSTERONE, GLYCEROL, Mineralocorticoid receptor, ... | Authors: | Bledsoe, R.K, Madauss, K.P, Holt, J.A, Apolito, C.J, Lambert, M.H, Pearce, K.H, Stanley, T.B, Stewart, E.L, Trump, R.P, Willson, T.M, Williams, S.P. | Deposit date: | 2005-07-13 | Release date: | 2005-07-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor J.Biol.Chem., 280, 2005
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2AA5
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![BU of 2aa5 by Molmil](/molmil-images/mine/2aa5) | Mineralocorticoid Receptor with Bound Progesterone | Descriptor: | Mineralocorticoid receptor, PROGESTERONE | Authors: | Bledsoe, R.K, Madauss, K.P, Holt, J.A, Apolito, C.J, Lambert, M.H, Pearce, K.H, Stanley, T.B, Stewart, E.L, Trump, R.P, Willson, T.M, Williams, S.P. | Deposit date: | 2005-07-13 | Release date: | 2005-07-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor J.Biol.Chem., 280, 2005
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2AAX
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![BU of 2aax by Molmil](/molmil-images/mine/2aax) | Mineralocorticoid Receptor Double Mutant with Bound Cortisone | Descriptor: | 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE, Mineralocorticoid receptor, SULFATE ION | Authors: | Bledsoe, R.K, Madauss, K.P, Holt, J.A, Apolito, C.J, Lambert, M.H, Pearce, K.H, Stanley, T.B, Stewart, E.L, Trump, R.P, Willson, T.M, Williams, S.P. | Deposit date: | 2005-07-14 | Release date: | 2005-07-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor J.Biol.Chem., 280, 2005
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2AB2
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![BU of 2ab2 by Molmil](/molmil-images/mine/2ab2) | Mineralocorticoid Receptor Double Mutant with Bound Spironolactone | Descriptor: | Mineralocorticoid receptor, SPIRONOLACTONE, SULFATE ION | Authors: | Bledsoe, R.K, Madauss, K.P, Holt, J.A, Apolito, C.J, Lambert, M.H, Pearce, K.H, Stanley, T.B, Stewart, E.L, Trump, R.P, Willson, T.M, Williams, S.P. | Deposit date: | 2005-07-14 | Release date: | 2005-07-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor J.Biol.Chem., 280, 2005
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2AA6
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![BU of 2aa6 by Molmil](/molmil-images/mine/2aa6) | Mineralocorticoid Receptor S810L Mutant with Bound Progesterone | Descriptor: | Mineralocorticoid receptor, PROGESTERONE | Authors: | Bledsoe, R.K, Madauss, K.P, Holt, J.A, Apolito, C.J, Lambert, M.H, Pearce, K.H, Stanley, T.B, Stewart, E.L, Trump, R.P, Willson, T.M, Williams, S.P. | Deposit date: | 2005-07-13 | Release date: | 2005-07-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor J.Biol.Chem., 280, 2005
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2AA7
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![BU of 2aa7 by Molmil](/molmil-images/mine/2aa7) | Mineralocorticoid Receptor with Bound Deoxycorticosterone | Descriptor: | DESOXYCORTICOSTERONE, GLYCEROL, Mineralocorticoid receptor, ... | Authors: | Bledsoe, R.K, Madauss, K.P, Holt, J.A, Apolito, C.J, Lambert, M.H, Pearce, K.H, Stanley, T.B, Stewart, E.L, Trump, R.P, Willson, T.M, Williams, S.P. | Deposit date: | 2005-07-13 | Release date: | 2005-07-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor J.Biol.Chem., 280, 2005
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1LV2
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![BU of 1lv2 by Molmil](/molmil-images/mine/1lv2) | Hepatocyte Nuclear Factor 4 is a Transcription Factor that Constitutively Binds Fatty Acids | Descriptor: | Hepatocyte nuclear factor 4-gamma, PALMITIC ACID | Authors: | Wisely, B, Miller, A.B, Davis, R.G, Spitzer, T, Shearer, B, Moore, J.T, Johnson, R, Sefler, A, Willson, T.M, Williams, S.P. | Deposit date: | 2002-05-24 | Release date: | 2002-12-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Hepatocyte Nuclear Factor 4 Is a Transcription Factor
that Constitutively Binds Fatty Acids. Structure, 10, 2002
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1NDE
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![BU of 1nde by Molmil](/molmil-images/mine/1nde) | Estrogen Receptor beta with Selective Triazine Modulator | Descriptor: | 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL, Estrogen receptor beta | Authors: | Henke, B.R, Consler, T.G, Go, N, Hale, R.L, Hohman, D.R, Jones, S.A, Lu, A.T, Moore, L.B, Moore, J.T, Orband-Miller, L.A, Robinett, R.G, Shearin, J, Spearing, P.K, Stewart, E.L, Turnbull, P.S, Weaver, S.L, Williams, S.P, Wisely, G.B, Lambert, M.H. | Deposit date: | 2002-12-09 | Release date: | 2002-12-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A New Series of Estrogen Receptor Modulators That Display Selectivity for Estrogen Receptor beta J.Med.Chem., 45, 2002
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