8SVU
| Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in apo form | 分子名称: | GLYCEROL, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1 | 著者 | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | 登録日 | 2023-05-17 | 公開日 | 2024-05-15 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | 主引用文献 | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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8SVO
| Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-310 | 分子名称: | (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | 著者 | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | 登録日 | 2023-05-17 | 公開日 | 2024-05-15 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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8SVS
| Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-328 | 分子名称: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1 | 著者 | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | 登録日 | 2023-05-17 | 公開日 | 2024-05-15 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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8SVP
| Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-278 | 分子名称: | (1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | 著者 | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | 登録日 | 2023-05-17 | 公開日 | 2024-05-15 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (3.32 Å) | 主引用文献 | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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8SVR
| Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-326 | 分子名称: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | 著者 | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | 登録日 | 2023-05-17 | 公開日 | 2024-05-15 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (2.92 Å) | 主引用文献 | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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8SVN
| Crystal structure of the apo form of pregnane X receptor ligand binding domain | 分子名称: | Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | 著者 | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | 登録日 | 2023-05-17 | 公開日 | 2024-05-15 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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8SVT
| Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-331 | 分子名称: | DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1, ... | 著者 | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | 登録日 | 2023-05-17 | 公開日 | 2024-05-15 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | 主引用文献 | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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8SZV
| Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318 | 分子名称: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | 著者 | Huber, A.D, Poudel, S, Miller, D.J, Li, Y, Chen, T. | 登録日 | 2023-05-30 | 公開日 | 2023-10-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Ligand flexibility and binding pocket malleability cooperate to allow selective PXR activation by analogs of a promiscuous nuclear receptor ligand. Structure, 31, 2023
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7LAD
| Clobetasol propionate bound to CYP3A5 | 分子名称: | Clobetasol propionate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Buchman, C.D, Miller, D, Wang, J, Jayaraman, S, Chen, T. | 登録日 | 2021-01-06 | 公開日 | 2021-10-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Unraveling the Structural Basis of Selective Inhibition of Human Cytochrome P450 3A5. J.Am.Chem.Soc., 143, 2021
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1Z95
| Crystal Structure of the Androgen Receptor Ligand-binding Domain W741L Mutant Complex with R-bicalutamide | 分子名称: | Androgen Receptor, R-BICALUTAMIDE, SULFATE ION | 著者 | Bohl, C.E, Gao, W, Miller, D.D, Bell, C.E, Dalton, J.T. | 登録日 | 2005-03-31 | 公開日 | 2005-04-19 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structural basis for antagonism and resistance of bicalutamide in prostate cancer. Proc.Natl.Acad.Sci.Usa, 102, 2005
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6O9T
| KirBac3.1 mutant at a resolution of 4.1 Angstroms | 分子名称: | 2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione, Inward rectifier potassium channel Kirbac3.1, POTASSIUM ION | 著者 | Gulbis, J.M, Black, K.A, Miller, D.M. | 登録日 | 2019-03-15 | 公開日 | 2020-05-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (4.01 Å) | 主引用文献 | A constricted opening in Kir channels does not impede potassium conduction. Nat Commun, 11, 2020
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6O9V
| KirBac3.1 mutant at a resolution of 3.1 Angstroms | 分子名称: | 1,1-Methanediyl Bismethanethiosulfonate, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, Inward rectifier potassium channel Kirbac3.1, ... | 著者 | Gulbis, J.M, Black, K.A, Miller, D.M. | 登録日 | 2019-03-15 | 公開日 | 2020-05-27 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.094 Å) | 主引用文献 | A constricted opening in Kir channels does not impede potassium conduction. Nat Commun, 11, 2020
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5C7D
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 | 分子名称: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-24 | 公開日 | 2015-08-12 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C84
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | 分子名称: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-25 | 公開日 | 2015-08-12 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C0L
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 | 分子名称: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, E3 ubiquitin-protein ligase XIAP, ZINC ION | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-12 | 公開日 | 2015-08-12 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C3K
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 | 分子名称: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, E3 ubiquitin-protein ligase XIAP, ZINC ION | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-17 | 公開日 | 2015-08-12 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7B
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 | 分子名称: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-24 | 公開日 | 2015-08-12 | 最終更新日 | 2015-09-09 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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8FH3
| Human IFT-A complex structures provide molecular insights into ciliary transport | 分子名称: | Intraflagellar transport protein 122 homolog, Intraflagellar transport protein 140 homolog, Tubby-related protein 3, ... | 著者 | Jiang, M, Palicharla, V.R, Miller, D, Hwang, S.H, Zhu, H, Hixson, P, Mukhopadhyay, S, Sun, J. | 登録日 | 2022-12-13 | 公開日 | 2023-02-22 | 最終更新日 | 2023-04-12 | 実験手法 | ELECTRON MICROSCOPY (4.3 Å) | 主引用文献 | Human IFT-A complex structures provide molecular insights into ciliary transport. Cell Res., 33, 2023
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5C0K
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 | 分子名称: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ... | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-12 | 公開日 | 2015-08-12 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7C
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 | 分子名称: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-24 | 公開日 | 2015-08-12 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C3H
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 | 分子名称: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-17 | 公開日 | 2015-08-12 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7A
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 | 分子名称: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-24 | 公開日 | 2015-08-12 | 最終更新日 | 2015-09-09 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C83
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 | 分子名称: | (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | 登録日 | 2015-06-25 | 公開日 | 2015-08-12 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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2LK4
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2AXA
| Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With S-1 | 分子名称: | Androgen receptor, S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE | 著者 | Bohl, C.E, Miller, D.D, Chen, J, Bell, C.E, Dalton, J.T. | 登録日 | 2005-09-03 | 公開日 | 2005-09-20 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structural Basis for Accommodation of Nonsteroidal Ligands in the Androgen Receptor J.Biol.Chem., 280, 2005
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