5WAV
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5WAW
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1A28
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6CMJ
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![BU of 6cmj by Molmil](/molmil-images/mine/6cmj) | Human CAMKK2 with GSK650393 | 分子名称: | 1,2-ETHANEDIOL, 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid, Calcium/calmodulin-dependent protein kinase kinase 2, ... | 著者 | Williams, S.P, Reid, R.A, Price, D.J, Drewry, D.H. | 登録日 | 2018-03-05 | 公開日 | 2018-04-04 | 最終更新日 | 2018-05-16 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model. Bioorg. Med. Chem. Lett., 28, 2018
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3RUT
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![BU of 3rut by Molmil](/molmil-images/mine/3rut) | FXR with SRC1 and GSK359 | 分子名称: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | 著者 | Williams, S.P, Madauss, K.P. | 登録日 | 2011-05-05 | 公開日 | 2011-09-21 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene. Bioorg.Med.Chem.Lett., 21, 2011
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7N2A
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![BU of 7n2a by Molmil](/molmil-images/mine/7n2a) | human PXR LBD bound to compound 2 | 分子名称: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | 著者 | Williams, S.P, Wisely, G.B, Ramanjulu, J.M. | 登録日 | 2021-05-28 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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7RIV
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![BU of 7riv by Molmil](/molmil-images/mine/7riv) | human PXR LBD bound to GSK001 | 分子名称: | Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | 著者 | Williams, S.P, Wisely, G.B, Ward, P. | 登録日 | 2021-07-20 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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7RIO
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![BU of 7rio by Molmil](/molmil-images/mine/7rio) | human PXR LBD bound to GSK003 | 分子名称: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide | 著者 | Williams, S.P, Wisely, G.B, Ward, P. | 登録日 | 2021-07-20 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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7RIU
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![BU of 7riu by Molmil](/molmil-images/mine/7riu) | human PXR LBD bound to GSK002 | 分子名称: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide | 著者 | Williams, S.P, Wisely, G.B, Ward, P. | 登録日 | 2021-07-20 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
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3PLZ
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![BU of 3plz by Molmil](/molmil-images/mine/3plz) | Human LRH1 LBD bound to GR470 | 分子名称: | (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine, 1,2-ETHANEDIOL, FTZ-F1 related protein, ... | 著者 | Williams, S.P, Xu, R, Zuercher, W.J. | 登録日 | 2010-11-15 | 公開日 | 2011-03-30 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2). J.Med.Chem., 54, 2011
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3RVF
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![BU of 3rvf by Molmil](/molmil-images/mine/3rvf) | FXR with SRC1 and GSK2034 | 分子名称: | 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | 著者 | Williams, S.P, Madauss, K.P. | 登録日 | 2011-05-06 | 公開日 | 2011-09-21 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene. Bioorg.Med.Chem.Lett., 21, 2011
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3RUU
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![BU of 3ruu by Molmil](/molmil-images/mine/3ruu) | FXR with SRC1 and GSK237 | 分子名称: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | 著者 | Williams, S.P, Madauss, K.P. | 登録日 | 2011-05-05 | 公開日 | 2011-09-21 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.502 Å) | 主引用文献 | Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene. Bioorg.Med.Chem.Lett., 21, 2011
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3DCT
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![BU of 3dct by Molmil](/molmil-images/mine/3dct) | FXR with SRC1 and GW4064 | 分子名称: | 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 | 著者 | Williams, S.P, Madauss, K.P. | 登録日 | 2008-06-04 | 公開日 | 2008-08-12 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064. Bioorg.Med.Chem.Lett., 18, 2008
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3DCU
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![BU of 3dcu by Molmil](/molmil-images/mine/3dcu) | FXR with SRC1 and GSK8062 | 分子名称: | 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 | 著者 | Williams, S.P, Madauss, K.P. | 登録日 | 2008-06-04 | 公開日 | 2008-08-12 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | 主引用文献 | Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064. Bioorg.Med.Chem.Lett., 18, 2008
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3DT3
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3HC6
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![BU of 3hc6 by Molmil](/molmil-images/mine/3hc6) | FXR with SRC1 and GSK088 | 分子名称: | 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, ... | 著者 | Williams, S.P, Madauss, K.P. | 登録日 | 2009-05-05 | 公開日 | 2009-07-21 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | FXR agonist activity of conformationally constrained analogs of GW 4064. Bioorg.Med.Chem.Lett., 19, 2009
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3HC5
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![BU of 3hc5 by Molmil](/molmil-images/mine/3hc5) | FXR with SRC1 and GSK826 | 分子名称: | 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, ... | 著者 | Williams, S.P, Madauss, K.P. | 登録日 | 2009-05-05 | 公開日 | 2009-07-21 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | 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 | 分子名称: | (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIPERIDINE, Acetyl-CoA carboxylase 2 | 著者 | Williams, S.P, Madauss, K.P, Burkhart, W.A. | 登録日 | 2008-12-02 | 公開日 | 2009-05-19 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (3.19 Å) | 主引用文献 | 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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4PIV
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![BU of 4piv by Molmil](/molmil-images/mine/4piv) | Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and GSK2194069 | 分子名称: | 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, CACODYLATE ION, Fatty acid synthase, ... | 著者 | Williams, S.P, Wang, L, Brown, K.K, Parrish, C.A, Hardwicke, M.A. | 登録日 | 2014-05-09 | 公開日 | 2014-07-23 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.299 Å) | 主引用文献 | A human fatty acid synthase inhibitor binds beta-ketoacyl reductase in the keto-substrate site. Nat.Chem.Biol., 10, 2014
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1SQN
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![BU of 1sqn by Molmil](/molmil-images/mine/1sqn) | Progesterone Receptor Ligand Binding Domain with bound Norethindrone | 分子名称: | (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one, progesterone receptor | 著者 | Williams, S.P, Madauss, K.P, Deng, J.-S, Austin, R.J.H, Lambert, M.H, McLay, I, Pritchard, J, Short, S.A, Stewart, E.L, Uings, I.J. | 登録日 | 2004-03-19 | 公開日 | 2004-07-27 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.451 Å) | 主引用文献 | Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes J.Med.Chem., 47, 2004
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8ULD
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![BU of 8uld by Molmil](/molmil-images/mine/8uld) | SARA CoV-2 3C-like protease in complex with GSK3487016A | 分子名称: | 1,2-ETHANEDIOL, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide, Replicase polyprotein 1a | 著者 | Williams, S.P, Concha, N.O. | 登録日 | 2023-10-16 | 公開日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 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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1YOW
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![BU of 1yow by Molmil](/molmil-images/mine/1yow) | human Steroidogenic Factor 1 LBD with bound Co-factor Peptide | 分子名称: | PHOSPHATIDYL ETHANOL, Steroidogenic factor 1, TIF2 peptide | 著者 | 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. | 登録日 | 2005-01-28 | 公開日 | 2005-05-10 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | 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 | 分子名称: | (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 | 著者 | 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. | 登録日 | 2005-01-27 | 公開日 | 2005-07-19 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | 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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3KBA
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![BU of 3kba by Molmil](/molmil-images/mine/3kba) | Progesterone receptor bound to sulfonamide pyrrolidine partial agonist | 分子名称: | 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile, Progesterone receptor, SULFATE ION | 著者 | Kallander, L.S, Washburn, D.G, Williams, S.P, Madauss, K.P. | 登録日 | 2009-10-20 | 公開日 | 2009-12-08 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Improving the developability profile of pyrrolidine progesterone receptor partial agonists. Bioorg.Med.Chem.Lett., 20, 2010
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3K22
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![BU of 3k22 by Molmil](/molmil-images/mine/3k22) | Glucocorticoid Receptor with Bound alaninamide 10 with TIF2 peptide | 分子名称: | Glucocorticoid receptor, N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino}-1H-indazol-1-yl)benzamide, Transcriptional Intermediary Factor 2, ... | 著者 | Biggadike, K.B, McLay, I.M, Madauss, K.P, Williams, S.P, Bledsoe, R.K. | 登録日 | 2009-09-29 | 公開日 | 2010-08-11 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor. Proc.Natl.Acad.Sci.USA, 106, 2009
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