5WAV
 
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5WAW
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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
 | | 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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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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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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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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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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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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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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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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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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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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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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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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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
 | | 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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3DT3
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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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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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1A28
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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
 | | 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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4YQG
 | | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds | | 分子名称: | 4-amino-N-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | 著者 | Elkins, P.A, Bonnette, W.G, Williams, S.P, Stuckey, J.A. | | 登録日 | 2015-03-13 | | 公開日 | 2016-03-16 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.858 Å) | | 主引用文献 | Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To Be Published
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3P88
 | | FXR bound to isoquinolinecarboxylic acid | | 分子名称: | 7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid, Farnesoid X receptor, Nuclear receptor coactivator 1, ... | | 著者 | Madauss, K.P, Williams, S.P, Deaton, D.N. | | 登録日 | 2010-10-13 | | 公開日 | 2011-08-31 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Conformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene.
Bioorg.Med.Chem.Lett., 21, 2011
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