6ITM
 
 | | Crystal structure of FXR in complex with agonist XJ034 | | 分子名称: | 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone, Bile acid receptor, HD3 Peptide from Nuclear receptor coactivator 1 | | 著者 | Zhang, H, Wang, Z. | | 登録日 | 2018-11-23 | | 公開日 | 2019-11-27 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists.
J.Chem.Inf.Model., 60, 2020
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2YSG
 | | Solution structure of the WW domain from the human syntaxin-binding protein 4 | | 分子名称: | Syntaxin-binding protein 4 | | 著者 | Ohnishi, S, Tochio, N, Sato, M, Koshiba, S, Harada, T, Watanabe, S, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2007-04-03 | | 公開日 | 2007-10-09 | | 最終更新日 | 2024-05-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution structure of the WW domain from the human syntaxin-binding protein 4
To be Published
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5MGA
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6J1X
 | | WWP1 close conformation | | 分子名称: | GLYCEROL, NEDD4-like E3 ubiquitin-protein ligase WWP1 | | 著者 | Liu, Z.H. | | 登録日 | 2018-12-30 | | 公開日 | 2019-07-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | A multi-lock inhibitory mechanism for fine-tuning enzyme activities of the HECT family E3 ligases.
Nat Commun, 10, 2019
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3FLI
 | | Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR) | | 分子名称: | 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, Bile acid receptor | | 著者 | Foster, P.G, Stout, T.J. | | 登録日 | 2008-12-18 | | 公開日 | 2009-12-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of XL335 (WAY-362450), a highly potent, selective, and orally active agonist of the farnesoid X receptor (FXR).
J.Med.Chem., 52, 2009
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2YT7
 | | Solution structure of the PDZ domain of Amyloid beta A4 precursor protein-binding family A member 3 | | 分子名称: | Amyloid beta A4 precursor protein-binding family A member 3 | | 著者 | Dang, W, Muto, Y, Inoue, M, Kigawa, T, Shirouzu, M, Tarada, T, Seiki, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2007-04-05 | | 公開日 | 2008-04-15 | | 最終更新日 | 2024-05-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution structure of the PDZ domain of Amyloid beta A4 precursor protein-binding family A member 3
To be Published
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2HHL
 | | Crystal structure of the human small CTD phosphatase 3 isoform 1 | | 分子名称: | 12-TUNGSTOPHOSPHATE, CTD small phosphatase-like protein | | 著者 | Malashkevich, V.N, Toro, R, Ramagopal, U, Sauder, J.M, Schwinn, K.D, Thompson, D.A, Rutter, M.E, Dickey, M, Groshong, C, Bain, K.T, Adams, J.M, Reyes, C, Rooney, I, Powell, A, Boice, A, Gheyi, T, Ozyurt, S, Atwell, S, Wasserman, S.R, Emtage, S, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | 登録日 | 2006-06-28 | | 公開日 | 2006-08-29 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural genomics of protein phosphatases.
J.STRUCT.FUNCT.GENOM., 8, 2007
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6J1Y
 | | Semi-open conformation E3 ligase | | 分子名称: | GLYCEROL, NEDD4-like E3 ubiquitin-protein ligase WWP1 | | 著者 | Liu, Z.H. | | 登録日 | 2018-12-30 | | 公開日 | 2019-07-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | A multi-lock inhibitory mechanism for fine-tuning enzyme activities of the HECT family E3 ligases.
Nat Commun, 10, 2019
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5Q1B
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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2ZAJ
 | | Solution structure of the short-isoform of the second WW domain from the human membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1 (MAGI-1) | | 分子名称: | Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1 | | 著者 | Ohnishi, S, Tochio, N, Tomizawa, T, Koshiba, S, Harada, T, Watanabe, S, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | 登録日 | 2007-10-05 | | 公開日 | 2008-04-15 | | 最終更新日 | 2024-05-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution structure of the short-isoform of the second WW domain from the human membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1 (MAGI-1)
To be Published
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6JEZ
 | | Covalent labeling of rVDR-LBD by turn-on fluorescent probe mediated by conjugate addition and cyclization | | 分子名称: | (1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2- methylenecyclohexane-1,3-diol, 7-(diethylamino)chromen-2-one, Mediator of RNA polymerase II transcription subunit 1, ... | | 著者 | Kojima, H, Yamamoto, K, Itoh, T. | | 登録日 | 2019-02-07 | | 公開日 | 2020-02-12 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Cyclization Reaction-Based Turn-on Probe for Covalent Labeling of Target Proteins.
Cell Chem Biol, 27, 2020
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6JJZ
 | | Crystal Structure of MAGI2 and Dendrin complex | | 分子名称: | ACETATE ION, Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 2, ... | | 著者 | Lin, Z, Zhang, H, Yang, Z, Ji, Z, Zhang, M, Zhu, J. | | 登録日 | 2019-02-27 | | 公開日 | 2019-09-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Decoding WW domain tandem-mediated target recognitions in tissue growth and cell polarity.
Elife, 8, 2019
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5Q0I
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide, Bile acid receptor, COACTIVATOR PEPTIDE PGC-1A PPAR GAMMA COACTIVATOR | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0Q
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q13
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0M
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0W
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid, Bile acid receptor, cDNA FLJ76652, ... | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q12
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q1G
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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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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5Q0U
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q1C
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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6KKG
 | | Crystal structure of MAGI2-Dendrin complex | | 分子名称: | Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 2, Peptide from Dendrin | | 著者 | Zhu, J.W, Zhang, H.J, Lin, L, Zhang, R.G. | | 登録日 | 2019-07-25 | | 公開日 | 2020-07-29 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Phase separation of MAGI2-mediated complex underlies formation of slit diaphragm complex in glomerular filtration barrier
To Be Published
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3HW2
 | | Crystal structure of the SifA-SKIP(PH) complex | | 分子名称: | Pleckstrin homology domain-containing family M member 2, Protein sifA | | 著者 | Diacovich, L, Dumont, A, Lafitte, D, Soprano, E, Guilhon, A.-A, Bignon, C, Gorvel, J.-P, Bourne, Y, Meresse, S. | | 登録日 | 2009-06-17 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Interaction between the SifA virulence factor and its host target skip is essential for salmonella pathogenesis
J.Biol.Chem., 284, 2009
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6K5O
 | | Development of Novel Lithocholic Acid Derivatives as Vitamin D Receptor Agonists | | 分子名称: | (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | 著者 | Masuno, H, Kagechika, H, Ito, N. | | 登録日 | 2019-05-29 | | 公開日 | 2019-07-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Development of novel lithocholic acid derivatives as vitamin D receptor agonists.
Bioorg.Med.Chem., 27, 2019
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